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

C35H35Br2ClN4O4S — CID 135791328

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

cyclohexyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135791328) has the molecular formula C35H35Br2ClN4O4S and a molecular weight of 803.02 g/mol. Its IUPAC name is cyclohexyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-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-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135791328
• Molecular Formula: C35H35Br2ClN4O4S
• Molecular Weight: 803.02 g/mol
• Exact Mass: 800.04
• IUPAC Name: cyclohexyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)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(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1cccc(Br)c1
• InChI: InChI=1S/C35H35Br2ClN4O4S/c1-3-44-29-18-24(17-27(37)32(29)45-19-22-10-9-12-25(36)16-22)31-30(33(43)46-26-13-5-4-6-14-26)21(2)39-34-40-35(41-42(31)34)47-20-23-11-7-8-15-28(23)38/h7-12,15-18,26,31H,3-6,13-14,19-20H2,1-2H3,(H,39,40,41)
• InChIKey: MTGNOQOJEVNWKK-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.02
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-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-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135791328) is cyclohexyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-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-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-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-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)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(SCc4ccccc4Cl)nn32)cc(Br)c1OCc1cccc(Br)c1.

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

The InChIKey is MTGNOQOJEVNWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35Br2ClN4O4S/c1-3-44-29-18-24(17-27(37)32(29)45-19-22-10-9-12-25(36)16-22)31-30(33(43)46-26-13-5-4-6-14-26)21(2)39-34-40-35(41-42(31)34)47-20-23-11-7-8-15-28(23)38/h7-12,15-18,26,31H,3-6,13-14,19-20H2,1-2H3,(H,39,40,41).

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

cyclohexyl 7-[3-bromo-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 803.02 g/mol, XLogP of 9.89, 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-4-[(3-bromophenyl)methoxy]-5-ethoxyphenyl]-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135791328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).