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'}

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Related Compounds

8-bromo-2-(2-methylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;ethane
CID 143831080
8-bromo-2-(2-hydroxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867999
8-bromo-2-methyl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135498125
8-bromo-2-(2-chlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135566645
8-bromo-2-(2-iodophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867908
8-bromo-2-(2,3-dichlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867997
8-bromo-2-(4-chlorophenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867950
8-bromo-2-(2-chloro-3-methoxyphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867976
8-bromo-2-propan-2-yl-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;ethane
CID 143831013
8-bromo-2-[2-chloro-5-(2H-pyridin-1-yl)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 154504995
8-bromo-2-(4-piperazin-1-ylphenyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one;hydrochloride
CID 141244100
2-(4-bromo-2-methylphenyl)-3H-benzimidazol-5-amine
CID 43629943

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).