(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one

C22H19N3O3 — CID 1104815

IUPAC(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C22H19N3O3/c1-14-10-11-17(12-15(14)2)24-21(16-6-5-7-18(13-16)25(27)28)23-20-9-4-3-8-19(20)22(24)26/h3-13,21,23H,1-2H3/t21-/m0/s1
InChIKeyQCEXGCNUGABTFO-NRFANRHFSA-N
MW373.41 g/mol
LogP4.98
Rot. Bonds3

About (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 1104815) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID1104815
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
SMILESCc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C22H19N3O3/c1-14-10-11-17(12-15(14)2)24-21(16-6-5-7-18(13-16)25(27)28)23-20-9-4-3-8-19(20)22(24)26/h3-13,21,23H,1-2H3/t21-/m0/s1
InChIKeyQCEXGCNUGABTFO-NRFANRHFSA-N
XLogP4.98
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2857755
3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 3115665
(2R)-3-(4-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1249461
(2R)-3-(4-morpholin-4-ylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064449
(2S)-3-(2-methoxyphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011931
2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid
CID 40788977
3-hydroxy-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2872744
(2R)-3-cyclopropyl-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 29429467
methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 994206
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
2-(3-nitrophenyl)-3-(2,2,2-trifluoroethyl)-1,2-dihydroquinazolin-4-one
CID 46613504
2-(3-nitrophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 4789027

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one (CID 1104815) is (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one is Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C.
What is the InChIKey of (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is QCEXGCNUGABTFO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-14-10-11-17(12-15(14)2)24-21(16-6-5-7-18(13-16)25(27)28)23-20-9-4-3-8-19(20)22(24)26/h3-13,21,23H,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 373.41 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 1104815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).