3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile

C22H16ClN3O — CID 6423102

IUPAC3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile
SMILESCc1ccc(N2C(=O)c3ccccc3NC2(C#N)c2ccccc2)cc1Cl
InChIInChI=1S/C22H16ClN3O/c1-15-11-12-17(13-19(15)23)26-21(27)18-9-5-6-10-20(18)25-22(26,14-24)16-7-3-2-4-8-16/h2-13,25H,1H3
InChIKeyHMZRIGYQBVNDRA-UHFFFAOYSA-N
MW373.84 g/mol
LogP5.10
Rot. Bonds2

About 3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile

3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile (PubChem CID 6423102) has the molecular formula C22H16ClN3O and a molecular weight of 373.84 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile
PubChem CID6423102
Molecular FormulaC22H16ClN3O
Molecular Weight373.84 g/mol
Exact Mass373.10
IUPAC Name3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile
SMILESCc1ccc(N2C(=O)c3ccccc3NC2(C#N)c2ccccc2)cc1Cl
InChIInChI=1S/C22H16ClN3O/c1-15-11-12-17(13-19(15)23)26-21(27)18-9-5-6-10-20(18)25-22(26,14-24)16-7-3-2-4-8-16/h2-13,25H,1H3
InChIKeyHMZRIGYQBVNDRA-UHFFFAOYSA-N
XLogP5.10
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.84
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-(3-chloro-4-methylphenyl)-2-ethyl-2-methyl-1H-quinazolin-4-one
CID 919493
1-(3-chloro-4-methylphenyl)-2,2-dimethyl-5-oxopyrrolidine-3-carbonitrile
CID 117023194
(1S,2S,6R,7S)-4-(3-chloro-4-methylphenyl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98118274
(2S)-2-(chloromethyl)-3-(4-chlorophenyl)-2-methyl-1H-quinazolin-4-one
CID 6930585
3'-(4-fluorophenyl)-7-methylspiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 71835307
(1R,2S,6R,7R)-4-(3-chloro-4-methylphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 124600492
(2S)-2-ethyl-2-methyl-3-(4-methylphenyl)-1H-quinazolin-4-one
CID 29102767
1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile
CID 19759418
1-(3-chloro-4-methylphenyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 646296
(2R)-3-(3-chloro-4-methylphenyl)-2-(1,2-dihydroacenaphthylen-5-yl)-1,2-dihydroquinazolin-4-one
CID 26516804
7-chloro-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 16766147
(2S)-2-(1-benzofuran-2-yl)-2-methyl-3-(4-methylphenyl)-1H-quinazolin-4-one
CID 2501132

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile (CID 6423102) is 3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile is Cc1ccc(N2C(=O)c3ccccc3NC2(C#N)c2ccccc2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile?
The InChIKey is HMZRIGYQBVNDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O/c1-15-11-12-17(13-19(15)23)26-21(27)18-9-5-6-10-20(18)25-22(26,14-24)16-7-3-2-4-8-16/h2-13,25H,1H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile?
3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile has a molecular weight of 373.84 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carbonitrile is sourced from PubChem (CID 6423102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).