6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one

C13H15BrN2O2 — CID 71000936

IUPAC6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one
SMILESCC(C)(CO)Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C13H15BrN2O2/c1-13(2,7-17)6-16-8-15-11-4-3-9(14)5-10(11)12(16)18/h3-5,8,17H,6-7H2,1-2H3
InChIKeyNQSRPIMKJOGKPI-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.18
Rot. Bonds3

About 6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one

6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one (PubChem CID 71000936) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one
PubChem CID71000936
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one
SMILESCC(C)(CO)Cn1cnc2ccc(Br)cc2c1=O
InChIInChI=1S/C13H15BrN2O2/c1-13(2,7-17)6-16-8-15-11-4-3-9(14)5-10(11)12(16)18/h3-5,8,17H,6-7H2,1-2H3
InChIKeyNQSRPIMKJOGKPI-UHFFFAOYSA-N
XLogP2.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E)-2-(3-bromophenyl)ethenyl]-3-methylquinazolin-4-one
CID 5374970
6-Bromo-4-hydroxyquinazoline
CID 135444905
3-(4-Oxo-3,4-dihydroquinazolin-3-yl)propanoic acid
CID 650896
2-[2-(4-bromophenyl)vinyl]-3-(2-hydroxyethyl)-4(3H)-quinazolinone
CID 5729368
3-(2-Hydroxyethyl)quinazolin-4(3H)-one
CID 12943120
2-Bromo-7,8,9,10-tetrahydroazepino[2,1-b]quinazolin-12(6h)-one
CID 722608
Propan-2-yl 2-(6-bromo-4-oxoquinazolin-3-yl)acetate
CID 660967
butyl (6-bromo-4-oxoquinazolin-3(4H)-yl)acetate
CID 1566546
3-(3-hydroxypropyl)-2-methylquinazolin-4(3H)-one
CID 2894534
6-Bromo-3-ethylquinazolin-4-one
CID 40557773
6-Bromo-3-propylquinazolin-4-one
CID 42893846
11H-Pyrido(2,1-b)quinazoline-8-carboxylic acid, 2-bromo-11-oxo-
CID 3053969

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one?
The IUPAC name of 6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one (CID 71000936) is 6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one is CC(C)(CO)Cn1cnc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one?
The InChIKey is NQSRPIMKJOGKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-13(2,7-17)6-16-8-15-11-4-3-9(14)5-10(11)12(16)18/h3-5,8,17H,6-7H2,1-2H3.
What are the key properties of 6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one?
6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one has a molecular weight of 311.18 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(3-hydroxy-2,2-dimethylpropyl)quinazolin-4-one is sourced from PubChem (CID 71000936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).