2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide

C25H17Cl3N6O2 — CID 138403909

IUPAC2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESO=C1N=C([C@@H](CNC(=O)c2ccc(-n3cnnc3)cc2Cl)c2ccccc2)N=C2C1=C(Cl)C=CC2Cl
InChIInChI=1S/C25H17Cl3N6O2/c26-18-8-9-19(27)22-21(18)25(36)33-23(32-22)17(14-4-2-1-3-5-14)11-29-24(35)16-7-6-15(10-20(16)28)34-12-30-31-13-34/h1-10,12-13,17,19H,11H2,(H,29,35)/t17-,19?/m0/s1
InChIKeyXDZNLFINECPGNO-KKFHFHRHSA-N
MW539.81 g/mol
LogP4.48
Rot. Bonds6

About 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 138403909) has the molecular formula C25H17Cl3N6O2 and a molecular weight of 539.81 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID138403909
Molecular FormulaC25H17Cl3N6O2
Molecular Weight539.81 g/mol
Exact Mass538.05
IUPAC Name2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESO=C1N=C([C@@H](CNC(=O)c2ccc(-n3cnnc3)cc2Cl)c2ccccc2)N=C2C1=C(Cl)C=CC2Cl
InChIInChI=1S/C25H17Cl3N6O2/c26-18-8-9-19(27)22-21(18)25(36)33-23(32-22)17(14-4-2-1-3-5-14)11-29-24(35)16-7-6-15(10-20(16)28)34-12-30-31-13-34/h1-10,12-13,17,19H,11H2,(H,29,35)/t17-,19?/m0/s1
InChIKeyXDZNLFINECPGNO-KKFHFHRHSA-N
XLogP4.48
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.81
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

US10189819, Example 101
CID 138403911
US10189819, Example 102
CID 138403912
US10189819, Example 103
CID 138403913
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
US10189819, Example 96
CID 138403906
US10189819, Example 97
CID 138403907
US10189819, Example 98
CID 138403908
US10189819, Example 100
CID 138403910

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 138403909) is 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is O=C1N=C([C@@H](CNC(=O)c2ccc(-n3cnnc3)cc2Cl)c2ccccc2)N=C2C1=C(Cl)C=CC2Cl.
What is the InChIKey of 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is XDZNLFINECPGNO-KKFHFHRHSA-N. The full InChI is InChI=1S/C25H17Cl3N6O2/c26-18-8-9-19(27)22-21(18)25(36)33-23(32-22)17(14-4-2-1-3-5-14)11-29-24(35)16-7-6-15(10-20(16)28)34-12-30-31-13-34/h1-10,12-13,17,19H,11H2,(H,29,35)/t17-,19?/m0/s1.
What are the key properties of 2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(2R)-2-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 539.81 g/mol, XLogP of 4.48, 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-(5,8-dichloro-4-oxo-8H-quinazolin-2-yl)-2-phenylethyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 138403909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).