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

C32H38BrClN4O4S — CID 135791300

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

cyclohexyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791300) has the molecular formula C32H38BrClN4O4S and a molecular weight of 690.10 g/mol. Its IUPAC name is cyclohexyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791300
• Molecular Formula: C32H38BrClN4O4S
• Molecular Weight: 690.10 g/mol
• Exact Mass: 688.15
• IUPAC Name: cyclohexyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)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)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCCC(C)C
• InChI: InChI=1S/C32H38BrClN4O4S/c1-19(2)14-15-41-29-24(33)16-22(17-26(29)40-4)28-27(30(39)42-23-11-6-5-7-12-23)20(3)35-31-36-32(37-38(28)31)43-18-21-10-8-9-13-25(21)34/h8-10,13,16-17,19,23,28H,5-7,11-12,14-15,18H2,1-4H3,(H,35,36,37)
• InChIKey: VMPLCHDULLYDMZ-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.10
LogP ≤ 5	8.58
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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)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-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791300) is cyclohexyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)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 cyclohexyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-2-[(2-chlorophenyl)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-(3-methylbutoxy)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)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc(Br)c1OCCC(C)C.

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

The InChIKey is VMPLCHDULLYDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrClN4O4S/c1-19(2)14-15-41-29-24(33)16-22(17-26(29)40-4)28-27(30(39)42-23-11-6-5-7-12-23)20(3)35-31-36-32(37-38(28)31)43-18-21-10-8-9-13-25(21)34/h8-10,13,16-17,19,23,28H,5-7,11-12,14-15,18H2,1-4H3,(H,35,36,37).

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

cyclohexyl 7-[3-bromo-5-methoxy-4-(3-methylbutoxy)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 690.10 g/mol, XLogP of 8.58, 11 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-(3-methylbutoxy)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 135791300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).