2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one

C13H11BrF3N3O — CID 135978442

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C13H11BrF3N3O/c1-18-6-8-5-11(21)20-12(19-8)9-3-2-7(14)4-10(9)13(15,16)17/h2-5,18H,6H2,1H3,(H,19,20,21)
InChIKeyJKRNVRVMHDNZDZ-UHFFFAOYSA-N
MW362.15 g/mol
LogP2.94
Rot. Bonds3

About 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one

2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one (PubChem CID 135978442) has the molecular formula C13H11BrF3N3O and a molecular weight of 362.15 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
PubChem CID135978442
Molecular FormulaC13H11BrF3N3O
Molecular Weight362.15 g/mol
Exact Mass361.00
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one
SMILESCNCc1cc(=O)[nH]c(-c2ccc(Br)cc2C(F)(F)F)n1
InChIInChI=1S/C13H11BrF3N3O/c1-18-6-8-5-11(21)20-12(19-8)9-3-2-7(14)4-10(9)13(15,16)17/h2-5,18H,6H2,1H3,(H,19,20,21)
InChIKeyJKRNVRVMHDNZDZ-UHFFFAOYSA-N
XLogP2.94
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-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-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one (CID 135978442) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one is CNCc1cc(=O)[nH]c(-c2ccc(Br)cc2C(F)(F)F)n1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
The InChIKey is JKRNVRVMHDNZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3N3O/c1-18-6-8-5-11(21)20-12(19-8)9-3-2-7(14)4-10(9)13(15,16)17/h2-5,18H,6H2,1H3,(H,19,20,21).
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one?
2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one has a molecular weight of 362.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(methylaminomethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135978442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).