6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one

C14H18BrN3O — CID 135439543

IUPAC6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one
SMILESCC(Nc1nc2ccc(Br)cc2c(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C14H18BrN3O/c1-8(14(2,3)4)16-13-17-11-6-5-9(15)7-10(11)12(19)18-13/h5-8H,1-4H3,(H2,16,17,18,19)
InChIKeyOHIOETJPYSDLIR-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.53
Rot. Bonds2

About 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one

6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one (PubChem CID 135439543) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one
PubChem CID135439543
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one
SMILESCC(Nc1nc2ccc(Br)cc2c(=O)[nH]1)C(C)(C)C
InChIInChI=1S/C14H18BrN3O/c1-8(14(2,3)4)16-13-17-11-6-5-9(15)7-10(11)12(19)18-13/h5-8H,1-4H3,(H2,16,17,18,19)
InChIKeyOHIOETJPYSDLIR-UHFFFAOYSA-N
XLogP3.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-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-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224
2-[(6-bromo-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 155453165
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide
CID 136784827
7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one
CID 138712534
6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one
CID 135450956
6-amino-2-[(1-hydroxy-4-methylpentan-3-yl)amino]-3H-quinazolin-4-one
CID 136784856
6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136809282
6-amino-2-(4-hydroxypentan-2-ylamino)-3H-quinazolin-4-one
CID 136809233
6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one
CID 135782169
(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
CID 137098060
4-acetyl-9-bromo-6-(3,3-dimethylbutan-2-ylamino)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375691
6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one
CID 136808811

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one?
The IUPAC name of 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one (CID 135439543) is 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one?
The canonical SMILES for 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one is CC(Nc1nc2ccc(Br)cc2c(=O)[nH]1)C(C)(C)C.
What is the InChIKey of 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one?
The InChIKey is OHIOETJPYSDLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-8(14(2,3)4)16-13-17-11-6-5-9(15)7-10(11)12(19)18-13/h5-8H,1-4H3,(H2,16,17,18,19).
What are the key properties of 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one?
6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one has a molecular weight of 324.22 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3,3-dimethylbutan-2-ylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 135439543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).