5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one

C14H17F3N2O — CID 150981526

IUPAC5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC#CCn1cnc(C(F)(F)F)c(CCCCCC)c1=O
InChIInChI=1S/C14H17F3N2O/c1-3-5-6-7-8-11-12(14(15,16)17)18-10-19(9-4-2)13(11)20/h2,10H,3,5-9H2,1H3
InChIKeyLQEYHDBSJDLOCM-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.02
Rot. Bonds6

About 5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one

5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 150981526) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID150981526
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESC#CCn1cnc(C(F)(F)F)c(CCCCCC)c1=O
InChIInChI=1S/C14H17F3N2O/c1-3-5-6-7-8-11-12(14(15,16)17)18-10-19(9-4-2)13(11)20/h2,10H,3,5-9H2,1H3
InChIKeyLQEYHDBSJDLOCM-UHFFFAOYSA-N
XLogP3.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)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-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one (CID 150981526) is 5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one is C#CCn1cnc(C(F)(F)F)c(CCCCCC)c1=O.
What is the InChIKey of 5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is LQEYHDBSJDLOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-3-5-6-7-8-11-12(14(15,16)17)18-10-19(9-4-2)13(11)20/h2,10H,3,5-9H2,1H3.
What are the key properties of 5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one?
5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 286.30 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3-prop-2-ynyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 150981526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).