2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C25H30F3N3 — CID 24928876

About 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24928876) has the molecular formula C25H30F3N3 and a molecular weight of 429.53 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24928876
• Molecular Formula: C25H30F3N3
• Molecular Weight: 429.53 g/mol
• Exact Mass: 429.24
• IUPAC Name: 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CC1=C(CCN2CCc3nc(-c4ccc(C(F)(F)F)cc4)ncc3C2)C(C)(C)CCC1
• InChI: InChI=1S/C25H30F3N3/c1-17-5-4-12-24(2,3)21(17)10-13-31-14-11-22-19(16-31)15-29-23(30-22)18-6-8-20(9-7-18)25(26,27)28/h6-9,15H,4-5,10-14,16H2,1-3H3
• InChIKey: YSYFXZLQTFRSAL-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 29.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.53
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24928876) is 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1=C(CCN2CCc3nc(-c4ccc(C(F)(F)F)cc4)ncc3C2)C(C)(C)CCC1.

What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is YSYFXZLQTFRSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N3/c1-17-5-4-12-24(2,3)21(17)10-13-31-14-11-22-19(16-31)15-29-23(30-22)18-6-8-20(9-7-18)25(26,27)28/h6-9,15H,4-5,10-14,16H2,1-3H3.

What are the key properties of 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 429.53 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(trifluoromethyl)phenyl]-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24928876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).