2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C17H12BrN3O2 — CID 135868000

IUPAC2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1cc(N)ccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIInChI=1S/C17H12BrN3O2/c1-8-6-10(19)3-4-11(8)16-20-14-12-7-9(18)2-5-13(12)23-15(14)17(22)21-16/h2-7H,19H2,1H3,(H,20,21,22)
InChIKeyVUYMMTYDCUSMRM-UHFFFAOYSA-N
MW370.21 g/mol
LogP3.99
Rot. Bonds1

About 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135868000) has the molecular formula C17H12BrN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135868000
Molecular FormulaC17H12BrN3O2
Molecular Weight370.21 g/mol
Exact Mass369.01
IUPAC Name2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCc1cc(N)ccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIInChI=1S/C17H12BrN3O2/c1-8-6-10(19)3-4-11(8)16-20-14-12-7-9(18)2-5-13(12)23-15(14)17(22)21-16/h2-7H,19H2,1H3,(H,20,21,22)
InChIKeyVUYMMTYDCUSMRM-UHFFFAOYSA-N
XLogP3.99
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-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 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135868000) is 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is Cc1cc(N)ccc1-c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1.
What is the InChIKey of 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is VUYMMTYDCUSMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2/c1-8-6-10(19)3-4-11(8)16-20-14-12-7-9(18)2-5-13(12)23-15(14)17(22)21-16/h2-7H,19H2,1H3,(H,20,21,22).
What are the key properties of 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 370.21 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylphenyl)-8-bromo-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135868000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).