1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one

C14H19F3N2O — CID 134171986

IUPAC1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one
SMILESCCCC(=O)Cc1cc(CCCC(F)(F)F)nc(C)n1
InChIInChI=1S/C14H19F3N2O/c1-3-5-13(20)9-12-8-11(18-10(2)19-12)6-4-7-14(15,16)17/h8H,3-7,9H2,1-2H3
InChIKeyPVXNLNHAOPIDLD-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.58
Rot. Bonds7

About 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one

1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one (PubChem CID 134171986) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one.

Molecular Properties

Compound Name1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one
PubChem CID134171986
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one
SMILESCCCC(=O)Cc1cc(CCCC(F)(F)F)nc(C)n1
InChIInChI=1S/C14H19F3N2O/c1-3-5-13(20)9-12-8-11(18-10(2)19-12)6-4-7-14(15,16)17/h8H,3-7,9H2,1-2H3
InChIKeyPVXNLNHAOPIDLD-UHFFFAOYSA-N
XLogP3.58
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-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 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one?
The IUPAC name of 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one (CID 134171986) is 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one.
What is the SMILES notation for 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one?
The canonical SMILES for 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one is CCCC(=O)Cc1cc(CCCC(F)(F)F)nc(C)n1.
What is the InChIKey of 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one?
The InChIKey is PVXNLNHAOPIDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-3-5-13(20)9-12-8-11(18-10(2)19-12)6-4-7-14(15,16)17/h8H,3-7,9H2,1-2H3.
What are the key properties of 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one?
1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one has a molecular weight of 288.31 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-6-(4,4,4-trifluorobutyl)pyrimidin-4-yl]pentan-2-one is sourced from PubChem (CID 134171986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).