2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

C24H21F3N6O — CID 163783983

About 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine

2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 163783983) has the molecular formula C24H21F3N6O and a molecular weight of 466.47 g/mol. Its IUPAC name is 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
• PubChem CID: 163783983
• Molecular Formula: C24H21F3N6O
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.17
• IUPAC Name: 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
• SMILES: COC1=C(n2cnc(C)c2)CC(C)C(c2nc3nc(-c4ccccc4C(F)(F)F)ccn3n2)=C1
• InChI: InChI=1S/C24H21F3N6O/c1-14-10-20(32-12-15(2)28-13-32)21(34-3)11-17(14)22-30-23-29-19(8-9-33(23)31-22)16-6-4-5-7-18(16)24(25,26)27/h4-9,11-14H,10H2,1-3H3
• InChIKey: MQYUVBNVTRIYNK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 70.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?

The IUPAC name of 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 163783983) is 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine.

What is the SMILES notation for 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?

The canonical SMILES for 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is COC1=C(n2cnc(C)c2)CC(C)C(c2nc3nc(-c4ccccc4C(F)(F)F)ccn3n2)=C1.

What is the InChIKey of 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?

The InChIKey is MQYUVBNVTRIYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O/c1-14-10-20(32-12-15(2)28-13-32)21(34-3)11-17(14)22-30-23-29-19(8-9-33(23)31-22)16-6-4-5-7-18(16)24(25,26)27/h4-9,11-14H,10H2,1-3H3.

What are the key properties of 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine?

2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 466.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-6-methyl-4-(4-methylimidazol-1-yl)cyclohexa-1,3-dien-1-yl]-5-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 163783983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).