propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H30BrClN4O4S — CID 135806131

About propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806131) has the molecular formula C27H30BrClN4O4S and a molecular weight of 621.99 g/mol. Its IUPAC name is propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806131
• Molecular Formula: C27H30BrClN4O4S
• Molecular Weight: 621.99 g/mol
• Exact Mass: 620.09
• IUPAC Name: propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• SMILES: CCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1
• InChI: InChI=1S/C27H30BrClN4O4S/c1-5-11-36-25(34)22-16(3)30-26-31-27(38-12-6-2)32-33(26)23(22)18-13-20(28)24(21(14-18)35-4)37-15-17-7-9-19(29)10-8-17/h7-10,13-14,23H,5-6,11-12,15H2,1-4H3,(H,30,31,32)
• InChIKey: PBNDEIFRJPKYFF-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.99
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806131) is propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCOC(=O)C1=C(C)Nc2nc(SCCC)nn2C1c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1.

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

The InChIKey is PBNDEIFRJPKYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrClN4O4S/c1-5-11-36-25(34)22-16(3)30-26-31-27(38-12-6-2)32-33(26)23(22)18-13-20(28)24(21(14-18)35-4)37-15-17-7-9-19(29)10-8-17/h7-10,13-14,23H,5-6,11-12,15H2,1-4H3,(H,30,31,32).

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

propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 621.99 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 7-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).