2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide

C26H21ClN6O2 — CID 137108833

IUPAC2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2nc(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c(=O)c2c1
InChIInChI=1S/C26H21ClN6O2/c1-16-7-10-23-20(11-16)26(35)32-24(31-23)21(17-5-3-2-4-6-17)13-28-25(34)19-9-8-18(12-22(19)27)33-14-29-30-15-33/h2-12,14-15,21H,13H2,1H3,(H,28,34)(H,31,32,35)
InChIKeyDNXZYIYJEOURJE-UHFFFAOYSA-N
MW484.95 g/mol
LogP4.03
Rot. Bonds6

About 2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 137108833) has the molecular formula C26H21ClN6O2 and a molecular weight of 484.95 g/mol. Its IUPAC name is 2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID137108833
Molecular FormulaC26H21ClN6O2
Molecular Weight484.95 g/mol
Exact Mass484.14
IUPAC Name2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCc1ccc2nc(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c(=O)c2c1
InChIInChI=1S/C26H21ClN6O2/c1-16-7-10-23-20(11-16)26(35)32-24(31-23)21(17-5-3-2-4-6-17)13-28-25(34)19-9-8-18(12-22(19)27)33-14-29-30-15-33/h2-12,14-15,21H,13H2,1H3,(H,28,34)(H,31,32,35)
InChIKeyDNXZYIYJEOURJE-UHFFFAOYSA-N
XLogP4.03
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
2,6-dichloro-N-[(2R)-2-(8-fluoro-5-methyl-4-oxo-1H-quinolin-2-yl)-2-(3-fluorophenyl)ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
CID 121399249
(7S)-7-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-methyl-7-phenyl-8,9-dihydro-6H-pyrido[1,2-a]indole-10-carboxamide
CID 122194032
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
8-[(1-Benzyl-4-piperidyl)amino]-4-(3-chlorophenyl)-9-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16050806
US10189819, Example 101
CID 138403911
US10189819, Example 102
CID 138403912
US10189819, Example 103
CID 138403913
US10189819, Example 111
CID 138403920
2-chloro-N-{4-[(diethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1242037
US10189819, Example 95
CID 138403905
US10189819, Example 96
CID 138403906

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 137108833) is 2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is Cc1ccc2nc(C(CNC(=O)c3ccc(-n4cnnc4)cc3Cl)c3ccccc3)[nH]c(=O)c2c1.
What is the InChIKey of 2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is DNXZYIYJEOURJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN6O2/c1-16-7-10-23-20(11-16)26(35)32-24(31-23)21(17-5-3-2-4-6-17)13-28-25(34)19-9-8-18(12-22(19)27)33-14-29-30-15-33/h2-12,14-15,21H,13H2,1H3,(H,28,34)(H,31,32,35).
What are the key properties of 2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 484.95 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(6-methyl-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 137108833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).