2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one

C12H9BrFN5O — CID 166385224

IUPAC2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one
SMILESCn1c(N)nc2nc(-c3cc(Br)ccc3F)[nH]c2c1=O
InChIInChI=1S/C12H9BrFN5O/c1-19-11(20)8-10(18-12(19)15)17-9(16-8)6-4-5(13)2-3-7(6)14/h2-4H,1H3,(H2,15,18)(H,16,17)
InChIKeyZVRCQIKOKHSWJD-UHFFFAOYSA-N
MW338.14 g/mol
LogP1.81
Rot. Bonds1

About 2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one

2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one (PubChem CID 166385224) has the molecular formula C12H9BrFN5O and a molecular weight of 338.14 g/mol. Its IUPAC name is 2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one
PubChem CID166385224
Molecular FormulaC12H9BrFN5O
Molecular Weight338.14 g/mol
Exact Mass337.00
IUPAC Name2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one
SMILESCn1c(N)nc2nc(-c3cc(Br)ccc3F)[nH]c2c1=O
InChIInChI=1S/C12H9BrFN5O/c1-19-11(20)8-10(18-12(19)15)17-9(16-8)6-4-5(13)2-3-7(6)14/h2-4H,1H3,(H2,15,18)(H,16,17)
InChIKeyZVRCQIKOKHSWJD-UHFFFAOYSA-N
XLogP1.81
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one?
The IUPAC name of 2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one (CID 166385224) is 2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one.
What is the SMILES notation for 2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one?
The canonical SMILES for 2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one is Cn1c(N)nc2nc(-c3cc(Br)ccc3F)[nH]c2c1=O.
What is the InChIKey of 2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one?
The InChIKey is ZVRCQIKOKHSWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O/c1-19-11(20)8-10(18-12(19)15)17-9(16-8)6-4-5(13)2-3-7(6)14/h2-4H,1H3,(H2,15,18)(H,16,17).
What are the key properties of 2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one?
2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one has a molecular weight of 338.14 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(5-bromo-2-fluorophenyl)-1-methyl-7H-purin-6-one is sourced from PubChem (CID 166385224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).