6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one

C16H19BrN2O2 — CID 130407320

IUPAC6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one
SMILESCc1c(Br)cc2c(=O)n([C@H]3CCCC[C@@H]3O)cnc2c1C
InChIInChI=1S/C16H19BrN2O2/c1-9-10(2)15-11(7-12(9)17)16(21)19(8-18-15)13-5-3-4-6-14(13)20/h7-8,13-14,20H,3-6H2,1-2H3/t13-,14-/m0/s1
InChIKeyCLYARMMREWBHDC-KBPBESRZSA-N
MW351.24 g/mol
LogP3.25
Rot. Bonds1

About 6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one

6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one (PubChem CID 130407320) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one
PubChem CID130407320
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one
SMILESCc1c(Br)cc2c(=O)n([C@H]3CCCC[C@@H]3O)cnc2c1C
InChIInChI=1S/C16H19BrN2O2/c1-9-10(2)15-11(7-12(9)17)16(21)19(8-18-15)13-5-3-4-6-14(13)20/h7-8,13-14,20H,3-6H2,1-2H3/t13-,14-/m0/s1
InChIKeyCLYARMMREWBHDC-KBPBESRZSA-N
XLogP3.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-6-[(1-methylpyrazol-3-yl)methyl]quinazolin-4-one
CID 135309293
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-7,8-dimethylquinazolin-4-one
CID 135309376
4-fluoro-2-[[3-[(1R,2R)-2-hydroxycyclohexyl]-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile
CID 135309407
4-fluoro-2-[[3-(2-hydroxycyclohexyl)-7,8-dimethyl-4-oxoquinazolin-6-yl]methyl]benzonitrile
CID 135309408
3-[(1R,2R)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]quinazolin-4-one
CID 135309306
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[(4-pyrazol-1-ylphenyl)methyl]quinazolin-4-one
CID 135309424
8-(dimethylamino)-3-(2-hydroxycyclohexyl)-6-[(4-hydroxyphenyl)methyl]-7-methylquinazolin-4-one
CID 123852886
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one
CID 130407482
3-(2-hydroxycyclopentyl)-7,8-dimethyl-6-[[6-(1-methyltriazol-4-yl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309316
3-[(1S,2S)-2-hydroxycyclopentyl]-7,8-dimethyl-6-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]quinazolin-4-one
CID 135309428
6-bromo-3-[(3R,4S)-3-hydroxyoxan-4-yl]pyrido[3,2-h]quinazolin-4-one
CID 71042408
5-[(1S,2S)-2-hydroxycyclopentyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 102735158

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one (CID 130407320) is 6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one is Cc1c(Br)cc2c(=O)n([C@H]3CCCC[C@@H]3O)cnc2c1C.
What is the InChIKey of 6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one?
The InChIKey is CLYARMMREWBHDC-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-9-10(2)15-11(7-12(9)17)16(21)19(8-18-15)13-5-3-4-6-14(13)20/h7-8,13-14,20H,3-6H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one?
6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one has a molecular weight of 351.24 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(1S,2S)-2-hydroxycyclohexyl]-7,8-dimethylquinazolin-4-one is sourced from PubChem (CID 130407320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).