6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

C18H19F3N2O2 — CID 130182392

IUPAC6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C)cc2)cc1=O
InChIInChI=1S/C18H19F3N2O2/c1-12-5-7-14(8-6-12)15-10-17(25)23(11-13(2)24)16(22-15)4-3-9-18(19,20)21/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyKRWCVZKCNVIFQH-UHFFFAOYSA-N
MW352.36 g/mol
LogP3.69
Rot. Bonds6

About 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 130182392) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
PubChem CID130182392
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILESCC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C)cc2)cc1=O
InChIInChI=1S/C18H19F3N2O2/c1-12-5-7-14(8-6-12)15-10-17(25)23(11-13(2)24)16(22-15)4-3-9-18(19,20)21/h5-8,10H,3-4,9,11H2,1-2H3
InChIKeyKRWCVZKCNVIFQH-UHFFFAOYSA-N
XLogP3.69
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)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 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The IUPAC name of 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 130182392) is 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The canonical SMILES for 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is CC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(C)cc2)cc1=O.
What is the InChIKey of 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
The InChIKey is KRWCVZKCNVIFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-12-5-7-14(8-6-12)15-10-17(25)23(11-13(2)24)16(22-15)4-3-9-18(19,20)21/h5-8,10H,3-4,9,11H2,1-2H3.
What are the key properties of 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?
6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 352.36 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 130182392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).