2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one

C12H11BrClN3O — CID 114206197

IUPAC2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cnc(-c2ccc(Cl)c(Br)c2)[nH]c1=O
InChIInChI=1S/C12H11BrClN3O/c1-15-5-8-6-16-11(17-12(8)18)7-2-3-10(14)9(13)4-7/h2-4,6,15H,5H2,1H3,(H,16,17,18)
InChIKeyVEQIQXCREWPWDK-UHFFFAOYSA-N
MW328.60 g/mol
LogP2.57
Rot. Bonds3

About 2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one

2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 114206197) has the molecular formula C12H11BrClN3O and a molecular weight of 328.60 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
PubChem CID114206197
Molecular FormulaC12H11BrClN3O
Molecular Weight328.60 g/mol
Exact Mass326.98
IUPAC Name2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cnc(-c2ccc(Cl)c(Br)c2)[nH]c1=O
InChIInChI=1S/C12H11BrClN3O/c1-15-5-8-6-16-11(17-12(8)18)7-2-3-10(14)9(13)4-7/h2-4,6,15H,5H2,1H3,(H,16,17,18)
InChIKeyVEQIQXCREWPWDK-UHFFFAOYSA-N
XLogP2.57
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.60
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one (CID 114206197) is 2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one is CNCc1cnc(-c2ccc(Cl)c(Br)c2)[nH]c1=O.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is VEQIQXCREWPWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O/c1-15-5-8-6-16-11(17-12(8)18)7-2-3-10(14)9(13)4-7/h2-4,6,15H,5H2,1H3,(H,16,17,18).
What are the key properties of 2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one?
2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 328.60 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)-5-(methylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114206197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).