5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one

C20H18BrFN2O — CID 21089586

IUPAC5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one
SMILESCC(C)c1cccc(-c2ncn(Cc3cccc(F)c3)c(=O)c2Br)c1
InChIInChI=1S/C20H18BrFN2O/c1-13(2)15-6-4-7-16(10-15)19-18(21)20(25)24(12-23-19)11-14-5-3-8-17(22)9-14/h3-10,12-13H,11H2,1-2H3
InChIKeyILOHMDFVKUVWBM-UHFFFAOYSA-N
MW401.28 g/mol
LogP4.98
Rot. Bonds4

About 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one

5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one (PubChem CID 21089586) has the molecular formula C20H18BrFN2O and a molecular weight of 401.28 g/mol. Its IUPAC name is 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one
PubChem CID21089586
Molecular FormulaC20H18BrFN2O
Molecular Weight401.28 g/mol
Exact Mass400.06
IUPAC Name5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one
SMILESCC(C)c1cccc(-c2ncn(Cc3cccc(F)c3)c(=O)c2Br)c1
InChIInChI=1S/C20H18BrFN2O/c1-13(2)15-6-4-7-16(10-15)19-18(21)20(25)24(12-23-19)11-14-5-3-8-17(22)9-14/h3-10,12-13H,11H2,1-2H3
InChIKeyILOHMDFVKUVWBM-UHFFFAOYSA-N
XLogP4.98
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-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 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one (CID 21089586) is 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one is CC(C)c1cccc(-c2ncn(Cc3cccc(F)c3)c(=O)c2Br)c1.
What is the InChIKey of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one?
The InChIKey is ILOHMDFVKUVWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O/c1-13(2)15-6-4-7-16(10-15)19-18(21)20(25)24(12-23-19)11-14-5-3-8-17(22)9-14/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one?
5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one has a molecular weight of 401.28 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(3-fluorophenyl)methyl]-6-(3-propan-2-ylphenyl)pyrimidin-4-one is sourced from PubChem (CID 21089586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).