7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C12H16F3N3O — CID 135866046

IUPAC7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C12H16F3N3O/c1-2-3-5-18-6-4-8-9(7-18)16-11(12(13,14)15)17-10(8)19/h2-7H2,1H3,(H,16,17,19)
InChIKeyOOYYRIGZPYGRKL-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.95
Rot. Bonds3

About 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135866046) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135866046
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1
InChIInChI=1S/C12H16F3N3O/c1-2-3-5-18-6-4-8-9(7-18)16-11(12(13,14)15)17-10(8)19/h2-7H2,1H3,(H,16,17,19)
InChIKeyOOYYRIGZPYGRKL-UHFFFAOYSA-N
XLogP1.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]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 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135866046) is 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCCCN1CCc2c(nc(C(F)(F)F)[nH]c2=O)C1.
What is the InChIKey of 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is OOYYRIGZPYGRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-2-3-5-18-6-4-8-9(7-18)16-11(12(13,14)15)17-10(8)19/h2-7H2,1H3,(H,16,17,19).
What are the key properties of 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 275.27 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135866046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).