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

C31H31ClN4O4S — CID 135664858

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

methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135664858) has the molecular formula C31H31ClN4O4S and a molecular weight of 591.13 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135664858
• Molecular Formula: C31H31ClN4O4S
• Molecular Weight: 591.13 g/mol
• Exact Mass: 590.18
• IUPAC Name: methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C31H31ClN4O4S/c1-5-39-26-16-22(14-15-25(26)40-17-21-12-10-19(2)11-13-21)28-27(29(37)38-4)20(3)33-30-34-31(35-36(28)30)41-18-23-8-6-7-9-24(23)32/h6-16,28H,5,17-18H2,1-4H3,(H,33,34,35)
• InChIKey: MQKUBHGVTGYECT-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.13
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135664858) is methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCOc1cc(C2C(C(=O)OC)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)ccc1OCc1ccc(C)cc1.

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

The InChIKey is MQKUBHGVTGYECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O4S/c1-5-39-26-16-22(14-15-25(26)40-17-21-12-10-19(2)11-13-21)28-27(29(37)38-4)20(3)33-30-34-31(35-36(28)30)41-18-23-8-6-7-9-24(23)32/h6-16,28H,5,17-18H2,1-4H3,(H,33,34,35).

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

methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 591.13 g/mol, XLogP of 6.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2-chlorophenyl)methylsulfanyl]-7-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135664858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).