2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C19H26F3N3O — CID 135863946

IUPAC2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=C(CCN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)C(C)(C)CCC1
InChIInChI=1S/C19H26F3N3O/c1-12-5-4-8-18(2,3)14(12)7-10-25-9-6-13-15(11-25)23-17(19(20,21)22)24-16(13)26/h4-11H2,1-3H3,(H,23,24,26)
InChIKeyAOKOINGRIKVIKK-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.06
Rot. Bonds3

About 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863946) has the molecular formula C19H26F3N3O and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863946
Molecular FormulaC19H26F3N3O
Molecular Weight369.43 g/mol
Exact Mass369.20
IUPAC Name2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=C(CCN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)C(C)(C)CCC1
InChIInChI=1S/C19H26F3N3O/c1-12-5-4-8-18(2,3)14(12)7-10-25-9-6-13-15(11-25)23-17(19(20,21)22)24-16(13)26/h4-11H2,1-3H3,(H,23,24,26)
InChIKeyAOKOINGRIKVIKK-UHFFFAOYSA-N
XLogP4.06
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-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 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863946) is 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC1=C(CCN2CCc3c(nc(C(F)(F)F)[nH]c3=O)C2)C(C)(C)CCC1.
What is the InChIKey of 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is AOKOINGRIKVIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O/c1-12-5-4-8-18(2,3)14(12)7-10-25-9-6-13-15(11-25)23-17(19(20,21)22)24-16(13)26/h4-11H2,1-3H3,(H,23,24,26).
What are the key properties of 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 369.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).