2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide

C26H21ClN6O2 — CID 138403910

IUPAC2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC1=CC=CC2=NC([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)=NC(=O)C12
InChIInChI=1S/C26H21ClN6O2/c1-16-6-5-9-22-23(16)26(35)32-24(31-22)20(17-7-3-2-4-8-17)13-28-25(34)19-11-10-18(12-21(19)27)33-14-29-30-15-33/h2-12,14-15,20,23H,13H2,1H3,(H,28,34)/t20-,23?/m0/s1
InChIKeyGKWHUEYLVQCREY-AJZOCDQUSA-N
MW484.95 g/mol
LogP3.95
Rot. Bonds6

About 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 138403910) has the molecular formula C26H21ClN6O2 and a molecular weight of 484.95 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID138403910
Molecular FormulaC26H21ClN6O2
Molecular Weight484.95 g/mol
Exact Mass484.14
IUPAC Name2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC1=CC=CC2=NC([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)=NC(=O)C12
InChIInChI=1S/C26H21ClN6O2/c1-16-6-5-9-22-23(16)26(35)32-24(31-22)20(17-7-3-2-4-8-17)13-28-25(34)19-11-10-18(12-21(19)27)33-14-29-30-15-33/h2-12,14-15,20,23H,13H2,1H3,(H,28,34)/t20-,23?/m0/s1
InChIKeyGKWHUEYLVQCREY-AJZOCDQUSA-N
XLogP3.95
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide 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

2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-3H-quinazolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 137028369
2-chloro-N-(4-methylphenyl)-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 834481
4-[[7-chloro-3-methyl-4-oxo-2-(piperidin-1-ylmethyl)quinazolin-6-yl]methyl-prop-2-ynylamino]-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 10962985
US10189819, Example 101
CID 138403911
US10189819, Example 102
CID 138403912
US10189819, Example 103
CID 138403913
US10189819, Example 109
CID 138403919
US10189819, Example 111
CID 138403920
US10189819, Example 116
CID 138403921
2-chloro-N-{4-[(dimethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1017683
2-chloro-N-{4-[(diethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1242037
US10189819, Example 95
CID 138403905

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 138403910) is 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is CC1=CC=CC2=NC([C@@H](CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)=NC(=O)C12.
What is the InChIKey of 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is GKWHUEYLVQCREY-AJZOCDQUSA-N. The full InChI is InChI=1S/C26H21ClN6O2/c1-16-6-5-9-22-23(16)26(35)32-24(31-22)20(17-7-3-2-4-8-17)13-28-25(34)19-11-10-18(12-21(19)27)33-14-29-30-15-33/h2-12,14-15,20,23H,13H2,1H3,(H,28,34)/t20-,23?/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 484.95 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-2-(5-methyl-4-oxo-4aH-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 138403910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).