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

C35H36BrFN4O4S — CID 135791710

About cyclohexyl 7-[3-bromo-5-methoxy-4-[(2-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-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791710) has the molecular formula C35H36BrFN4O4S and a molecular weight of 707.67 g/mol. Its IUPAC name is cyclohexyl 7-[3-bromo-5-methoxy-4-[(2-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-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791710
• Molecular Formula: C35H36BrFN4O4S
• Molecular Weight: 707.67 g/mol
• Exact Mass: 706.16
• IUPAC Name: cyclohexyl 7-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc(Br)c1OCc1ccccc1C
• InChI: InChI=1S/C35H36BrFN4O4S/c1-21-11-7-8-12-23(21)19-44-32-27(36)17-25(18-29(32)43-3)31-30(33(42)45-26-14-5-4-6-15-26)22(2)38-34-39-35(40-41(31)34)46-20-24-13-9-10-16-28(24)37/h7-13,16-18,26,31H,4-6,14-15,19-20H2,1-3H3,(H,38,39,40)
• InChIKey: CIGGMZUIDZOAGU-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.67
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-[3-bromo-5-methoxy-4-[(2-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-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791710) is cyclohexyl 7-[3-bromo-5-methoxy-4-[(2-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-bromo-5-methoxy-4-[(2-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-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4F)nn32)cc(Br)c1OCc1ccccc1C.

What is the InChIKey of cyclohexyl 7-[3-bromo-5-methoxy-4-[(2-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 CIGGMZUIDZOAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BrFN4O4S/c1-21-11-7-8-12-23(21)19-44-32-27(36)17-25(18-29(32)43-3)31-30(33(42)45-26-14-5-4-6-15-26)22(2)38-34-39-35(40-41(31)34)46-20-24-13-9-10-16-28(24)37/h7-13,16-18,26,31H,4-6,14-15,19-20H2,1-3H3,(H,38,39,40).

What are the key properties of cyclohexyl 7-[3-bromo-5-methoxy-4-[(2-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-bromo-5-methoxy-4-[(2-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 707.67 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 7-[3-bromo-5-methoxy-4-[(2-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 135791710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).