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Quinazoline

Athanor · official

C8H6N2 · 130.15 g/mol

Also called benzo-1,3-diazine, phenmiazine

Rings
Open in Athanor
The structure of Quinazoline
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
quinazoline
Synonyms
benzo-1,3-diazine, phenmiazine, Phenmiazine
+ 37 more

1,3-Benzodiazine, 1,3-Diazanaphthalene, 5,6-Benzopyrimidine, Chinazolin, Benzo[a]pyrimidine, Benzo(a)pyrimidine, UNII-UB9QUR18NL, UB9QUR18NL, Benzo(e)pyrimidine, 4.5-Benzopyrimidine, QUINAZOLINE [MI], EINECS 205-965-3, NSC 72372, NSC-72372, DTXSID7075214, CHEBI:36621, RefChem:178168, DTXCID2037265, 205-965-3, InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6, JWVCLYRUEFBMGU-UHFFFAOYSA-N, MFCD00006712, CHEMBL301359, Benzopyrimidine, Quinazolines, NSC72372, Quinazoline, 99%, SCHEMBL3032, SCHEMBL5920, NCIOpen2_000549, WLN: T66 BN DNJ, SCHEMBL20483, SCHEMBL80566, SCHEMBL80966, SCHEMBL81548, SCHEMBL82882, BIDD:GT0070

Molecular formula
C8H6N2
Empirical formula
C4H3N
Molecular weight
130.15 g/mol
Exact mass
130.05310
CAS number
253-82-7
PubChem CID
9210
Canonical SMILES
C1=CC=C2C(=C1)C=NC=N2
Isomeric SMILES
C1=CC=C2C(=C1)C=NC=N2
InChI
InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H
InChIKey
JWVCLYRUEFBMGU-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
10
Rings
2
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0
H-bond donors
0
H-bond acceptors
2
Rotatable bonds
0
TPSA (Ų)
25.8
Formal charge
0
XLogP3
1 PubChem
Complexity
114 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C73.83%
  • H4.65%
  • N21.52%

Isotope pattern

100%130.0539.5%131.056132.059

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
1.63 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.41 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.77 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 130.15
  • log P ≤ 5 (Crippen): 1.63
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

From European Chemicals Agency (ECHA). Source [1].

  • Harmful or irritant
  • H315Causes skin irritation
  • H319Causes serious eye irritation
  • H335May cause respiratory irritation

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Safety data sheets on the supplier’s page: Finetech Industry Limited, Enamine, CAPOT.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.