7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one

C12H14BrN3O2 — CID 138712534

IUPAC7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one
SMILESCC(C)(CO)Nc1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C12H14BrN3O2/c1-12(2,6-17)16-11-14-9-5-7(13)3-4-8(9)10(18)15-11/h3-5,17H,6H2,1-2H3,(H2,14,15,16,18)
InChIKeyNMWMVYVOAXFVGC-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.87
Rot. Bonds3

About 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one

7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one (PubChem CID 138712534) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one
PubChem CID138712534
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one
SMILESCC(C)(CO)Nc1nc2cc(Br)ccc2c(=O)[nH]1
InChIInChI=1S/C12H14BrN3O2/c1-12(2,6-17)16-11-14-9-5-7(13)3-4-8(9)10(18)15-11/h3-5,17H,6H2,1-2H3,(H2,14,15,16,18)
InChIKeyNMWMVYVOAXFVGC-UHFFFAOYSA-N
XLogP1.87
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one (CID 138712534) is 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one is CC(C)(CO)Nc1nc2cc(Br)ccc2c(=O)[nH]1.
What is the InChIKey of 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one?
The InChIKey is NMWMVYVOAXFVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-12(2,6-17)16-11-14-9-5-7(13)3-4-8(9)10(18)15-11/h3-5,17H,6H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one?
7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one has a molecular weight of 312.17 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 138712534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).