2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one

C12H11BrFN3O — CID 114206213

IUPAC2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cnc(-c2ccc(F)cc2Br)[nH]c1=O
InChIInChI=1S/C12H11BrFN3O/c1-15-5-7-6-16-11(17-12(7)18)9-3-2-8(14)4-10(9)13/h2-4,6,15H,5H2,1H3,(H,16,17,18)
InChIKeyIQKAWKMECIQHNP-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.06
Rot. Bonds3

About 2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one

2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 114206213) has the molecular formula C12H11BrFN3O and a molecular weight of 312.14 g/mol. Its IUPAC name is 2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
PubChem CID114206213
Molecular FormulaC12H11BrFN3O
Molecular Weight312.14 g/mol
Exact Mass311.01
IUPAC Name2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cnc(-c2ccc(F)cc2Br)[nH]c1=O
InChIInChI=1S/C12H11BrFN3O/c1-15-5-7-6-16-11(17-12(7)18)9-3-2-8(14)4-10(9)13/h2-4,6,15H,5H2,1H3,(H,16,17,18)
InChIKeyIQKAWKMECIQHNP-UHFFFAOYSA-N
XLogP2.06
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one (CID 114206213) is 2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one is CNCc1cnc(-c2ccc(F)cc2Br)[nH]c1=O.
What is the InChIKey of 2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is IQKAWKMECIQHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O/c1-15-5-7-6-16-11(17-12(7)18)9-3-2-8(14)4-10(9)13/h2-4,6,15H,5H2,1H3,(H,16,17,18).
What are the key properties of 2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 312.14 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114206213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).