2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride

C12H17ClF3N3 — CID 141152523

IUPAC2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride
SMILESCCCCc1nc2c(c(C(F)(F)F)n1)CCNC2.Cl
InChIInChI=1S/C12H16F3N3.ClH/c1-2-3-4-10-17-9-7-16-6-5-8(9)11(18-10)12(13,14)15;/h16H,2-7H2,1H3;1H
InChIKeyYHDKYJDSAWXBBY-UHFFFAOYSA-N
MW295.74 g/mol
LogP2.91
Rot. Bonds3

About 2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride

2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride (PubChem CID 141152523) has the molecular formula C12H17ClF3N3 and a molecular weight of 295.74 g/mol. Its IUPAC name is 2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride
PubChem CID141152523
Molecular FormulaC12H17ClF3N3
Molecular Weight295.74 g/mol
Exact Mass295.11
IUPAC Name2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride
SMILESCCCCc1nc2c(c(C(F)(F)F)n1)CCNC2.Cl
InChIInChI=1S/C12H16F3N3.ClH/c1-2-3-4-10-17-9-7-16-6-5-8(9)11(18-10)12(13,14)15;/h16H,2-7H2,1H3;1H
InChIKeyYHDKYJDSAWXBBY-UHFFFAOYSA-N
XLogP2.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride 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-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride?
The IUPAC name of 2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride (CID 141152523) is 2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride.
What is the SMILES notation for 2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride?
The canonical SMILES for 2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride is CCCCc1nc2c(c(C(F)(F)F)n1)CCNC2.Cl.
What is the InChIKey of 2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride?
The InChIKey is YHDKYJDSAWXBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3.ClH/c1-2-3-4-10-17-9-7-16-6-5-8(9)11(18-10)12(13,14)15;/h16H,2-7H2,1H3;1H.
What are the key properties of 2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride?
2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride has a molecular weight of 295.74 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;hydrochloride is sourced from PubChem (CID 141152523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).