6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C23H25BrClN3O3 — CID 3301025

IUPAC6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCC1CCCC(NC(=O)C2(O)c3cc(Br)ccc3NC(=O)N2c2ccc(Cl)cc2)C1C
InChIInChI=1S/C23H25BrClN3O3/c1-13-4-3-5-19(14(13)2)26-21(29)23(31)18-12-15(24)6-11-20(18)27-22(30)28(23)17-9-7-16(25)8-10-17/h6-14,19,31H,3-5H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyFGTSIBGVNLBEHT-UHFFFAOYSA-N
MW506.83 g/mol
LogP5.24
Rot. Bonds3

About 6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 3301025) has the molecular formula C23H25BrClN3O3 and a molecular weight of 506.83 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID3301025
Molecular FormulaC23H25BrClN3O3
Molecular Weight506.83 g/mol
Exact Mass505.08
IUPAC Name6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCC1CCCC(NC(=O)C2(O)c3cc(Br)ccc3NC(=O)N2c2ccc(Cl)cc2)C1C
InChIInChI=1S/C23H25BrClN3O3/c1-13-4-3-5-19(14(13)2)26-21(29)23(31)18-12-15(24)6-11-20(18)27-22(30)28(23)17-9-7-16(25)8-10-17/h6-14,19,31H,3-5H2,1-2H3,(H,26,29)(H,27,30)
InChIKeyFGTSIBGVNLBEHT-UHFFFAOYSA-N
XLogP5.24
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.83
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 3301025) is 6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CC1CCCC(NC(=O)C2(O)c3cc(Br)ccc3NC(=O)N2c2ccc(Cl)cc2)C1C.
What is the InChIKey of 6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is FGTSIBGVNLBEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN3O3/c1-13-4-3-5-19(14(13)2)26-21(29)23(31)18-12-15(24)6-11-20(18)27-22(30)28(23)17-9-7-16(25)8-10-17/h6-14,19,31H,3-5H2,1-2H3,(H,26,29)(H,27,30).
What are the key properties of 6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 506.83 g/mol, XLogP of 5.24, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-chlorophenyl)-N-(2,3-dimethylcyclohexyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 3301025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).