6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one

C21H29BrN2O — CID 163907306

IUPAC6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)[C@@H]1CCC[C@@H](C)C1
InChIInChI=1S/C21H29BrN2O/c1-4-7-17(15-9-6-8-14(3)12-15)20-23-19-11-10-16(22)13-18(19)21(25)24(20)5-2/h10-11,13-15,17H,4-9,12H2,1-3H3/t14-,15-,17-/m1/s1
InChIKeyIVRFDCRADUMLHR-BFYDXBDKSA-N
MW405.38 g/mol
LogP5.89
Rot. Bonds5

About 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one

6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one (PubChem CID 163907306) has the molecular formula C21H29BrN2O and a molecular weight of 405.38 g/mol. Its IUPAC name is 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one
PubChem CID163907306
Molecular FormulaC21H29BrN2O
Molecular Weight405.38 g/mol
Exact Mass404.15
IUPAC Name6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one
SMILESCCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)[C@@H]1CCC[C@@H](C)C1
InChIInChI=1S/C21H29BrN2O/c1-4-7-17(15-9-6-8-14(3)12-15)20-23-19-11-10-16(22)13-18(19)21(25)24(20)5-2/h10-11,13-15,17H,4-9,12H2,1-3H3/t14-,15-,17-/m1/s1
InChIKeyIVRFDCRADUMLHR-BFYDXBDKSA-N
XLogP5.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one 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

6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one
CID 166046863
6-bromo-2-(1-bromobutyl)-3-ethylquinazolin-4-one
CID 156783706
6-bromo-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
CID 156783667
2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid
CID 163446105
6-bromo-3-ethyl-2-[(1R)-1-[(3R)-3-(methoxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 162424459
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 156783741
6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
CID 163836084
tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate
CID 151340980
3-ethyl-2-[(1R)-1-[(3R)-3-methylpiperidin-1-yl]butyl]pyrido[4,3-d]pyrimidin-4-one
CID 163962579
6-bromo-3-(oxiran-2-ylmethyl)-2-propoxyquinazolin-4-one
CID 15510330
3-ethyl-6-methyl-2-[(1S)-1-[(3S)-3-methyl-1,4-diazepan-1-yl]butyl]quinazolin-4-one
CID 166046834

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one (CID 163907306) is 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one is CCC[C@@H](c1nc2ccc(Br)cc2c(=O)n1CC)[C@@H]1CCC[C@@H](C)C1.
What is the InChIKey of 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one?
The InChIKey is IVRFDCRADUMLHR-BFYDXBDKSA-N. The full InChI is InChI=1S/C21H29BrN2O/c1-4-7-17(15-9-6-8-14(3)12-15)20-23-19-11-10-16(22)13-18(19)21(25)24(20)5-2/h10-11,13-15,17H,4-9,12H2,1-3H3/t14-,15-,17-/m1/s1.
What are the key properties of 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one?
6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one has a molecular weight of 405.38 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one is sourced from PubChem (CID 163907306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).