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

C32H32BrClN4O4S — CID 135664229

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

propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664229) has the molecular formula C32H32BrClN4O4S and a molecular weight of 684.06 g/mol. Its IUPAC name is propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664229
• Molecular Formula: C32H32BrClN4O4S
• Molecular Weight: 684.06 g/mol
• Exact Mass: 682.10
• IUPAC Name: propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C32H32BrClN4O4S/c1-18(2)42-30(39)27-20(4)35-31-36-32(43-17-22-8-6-7-9-25(22)34)37-38(31)28(27)23-14-24(33)29(26(15-23)40-5)41-16-21-12-10-19(3)11-13-21/h6-15,18,28H,16-17H2,1-5H3,(H,35,36,37)
• InChIKey: RIGWSBAXAXFPLR-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.06
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664229) is propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC(C)C)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1ccc(C)cc1.

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

The InChIKey is RIGWSBAXAXFPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrClN4O4S/c1-18(2)42-30(39)27-20(4)35-31-36-32(43-17-22-8-6-7-9-25(22)34)37-38(31)28(27)23-14-24(33)29(26(15-23)40-5)41-16-21-12-10-19(3)11-13-21/h6-15,18,28H,16-17H2,1-5H3,(H,35,36,37).

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

propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 684.06 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).