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

C25H18Cl2N6O2 — CID 137108841

IUPAC2-chloro-N-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NCC(c1ccccc1)c1nc2ccc(Cl)cc2c(=O)[nH]1)c1ccc(-n2cnnc2)cc1Cl
InChIInChI=1S/C25H18Cl2N6O2/c26-16-6-9-22-19(10-16)25(35)32-23(31-22)20(15-4-2-1-3-5-15)12-28-24(34)18-8-7-17(11-21(18)27)33-13-29-30-14-33/h1-11,13-14,20H,12H2,(H,28,34)(H,31,32,35)
InChIKeyUHWPHRPSYOJOQC-UHFFFAOYSA-N
MW505.37 g/mol
LogP4.37
Rot. Bonds6

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

2-chloro-N-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 137108841) has the molecular formula C25H18Cl2N6O2 and a molecular weight of 505.37 g/mol. Its IUPAC name is 2-chloro-N-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID137108841
Molecular FormulaC25H18Cl2N6O2
Molecular Weight505.37 g/mol
Exact Mass504.09
IUPAC Name2-chloro-N-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESO=C(NCC(c1ccccc1)c1nc2ccc(Cl)cc2c(=O)[nH]1)c1ccc(-n2cnnc2)cc1Cl
InChIInChI=1S/C25H18Cl2N6O2/c26-16-6-9-22-19(10-16)25(35)32-23(31-22)20(15-4-2-1-3-5-15)12-28-24(34)18-8-7-17(11-21(18)27)33-13-29-30-14-33/h1-11,13-14,20H,12H2,(H,28,34)(H,31,32,35)
InChIKeyUHWPHRPSYOJOQC-UHFFFAOYSA-N
XLogP4.37
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 54.37
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
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 111
CID 138403920
2-chloro-N-{4-[(diethylamino)carbonyl]phenyl}-5-(4H-1,2,4-triazol-4-yl)benzamide
CID 1242037
5-chloro-2-(3-glycylaminomethyl-4H-1,2,4-triazol-4-yl)-benzophenone
CID 15567879
US10189819, Example 95
CID 138403905
US10189819, Example 96
CID 138403906
US10189819, Example 97
CID 138403907

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(6-chloro-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-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 137108841) is 2-chloro-N-[2-(6-chloro-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-chloro-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-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is O=C(NCC(c1ccccc1)c1nc2ccc(Cl)cc2c(=O)[nH]1)c1ccc(-n2cnnc2)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is UHWPHRPSYOJOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N6O2/c26-16-6-9-22-19(10-16)25(35)32-23(31-22)20(15-4-2-1-3-5-15)12-28-24(34)18-8-7-17(11-21(18)27)33-13-29-30-14-33/h1-11,13-14,20H,12H2,(H,28,34)(H,31,32,35).
What are the key properties of 2-chloro-N-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[2-(6-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 505.37 g/mol, XLogP of 4.37, 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-chloro-4-oxo-3H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 137108841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).