2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one

C20H19BrFN3O — CID 58110634

IUPAC2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one
SMILESCC(c1ccc(F)cc1)n1c(=O)c(Br)cn(C)/c1=N\Cc1ccccc1
InChIInChI=1S/C20H19BrFN3O/c1-14(16-8-10-17(22)11-9-16)25-19(26)18(21)13-24(2)20(25)23-12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3/b23-20+
InChIKeyFKFUPWCWMOBHHB-BSYVCWPDSA-N
MW416.29 g/mol
LogP3.80
Rot. Bonds4

About 2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one

2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one (PubChem CID 58110634) has the molecular formula C20H19BrFN3O and a molecular weight of 416.29 g/mol. Its IUPAC name is 2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one
PubChem CID58110634
Molecular FormulaC20H19BrFN3O
Molecular Weight416.29 g/mol
Exact Mass415.07
IUPAC Name2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one
SMILESCC(c1ccc(F)cc1)n1c(=O)c(Br)cn(C)/c1=N\Cc1ccccc1
InChIInChI=1S/C20H19BrFN3O/c1-14(16-8-10-17(22)11-9-16)25-19(26)18(21)13-24(2)20(25)23-12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3/b23-20+
InChIKeyFKFUPWCWMOBHHB-BSYVCWPDSA-N
XLogP3.80
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.29
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-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-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one?
The IUPAC name of 2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one (CID 58110634) is 2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one.
What is the SMILES notation for 2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one?
The canonical SMILES for 2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one is CC(c1ccc(F)cc1)n1c(=O)c(Br)cn(C)/c1=N\Cc1ccccc1.
What is the InChIKey of 2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one?
The InChIKey is FKFUPWCWMOBHHB-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H19BrFN3O/c1-14(16-8-10-17(22)11-9-16)25-19(26)18(21)13-24(2)20(25)23-12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3/b23-20+.
What are the key properties of 2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one?
2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one has a molecular weight of 416.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylimino-5-bromo-3-[1-(4-fluorophenyl)ethyl]-1-methylpyrimidin-4-one is sourced from PubChem (CID 58110634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).