cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C36H39FN4O4S — CID 135791761

About cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791761) has the molecular formula C36H39FN4O4S and a molecular weight of 642.80 g/mol. Its IUPAC name is cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791761
• Molecular Formula: C36H39FN4O4S
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.27
• IUPAC Name: cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C36H39FN4O4S/c1-4-43-31-20-26(18-19-30(31)44-21-25-16-14-23(2)15-17-25)33-32(34(42)45-28-11-6-5-7-12-28)24(3)38-35-39-36(40-41(33)35)46-22-27-10-8-9-13-29(27)37/h8-10,13-20,28,33H,4-7,11-12,21-22H2,1-3H3,(H,38,39,40)
• InChIKey: JTHHZXLBKWWNOX-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791761) is cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)ccc1OCc1ccc(C)cc1.

What is the InChIKey of cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is JTHHZXLBKWWNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN4O4S/c1-4-43-31-20-26(18-19-30(31)44-21-25-16-14-23(2)15-17-25)33-32(34(42)45-28-11-6-5-7-12-28)24(3)38-35-39-36(40-41(33)35)46-22-27-10-8-9-13-29(27)37/h8-10,13-20,28,33H,4-7,11-12,21-22H2,1-3H3,(H,38,39,40).

What are the key properties of cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 642.80 g/mol, XLogP of 8.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).