ethyl 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

C26H28BrClN4O4S — CID 135806109

About ethyl 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

ethyl 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 135806109) has the molecular formula C26H28BrClN4O4S and a molecular weight of 607.96 g/mol. Its IUPAC name is ethyl 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: ethyl 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: 135806109
• Molecular Formula: C26H28BrClN4O4S
• Molecular Weight: 607.96 g/mol
• Exact Mass: 606.07
• IUPAC Name: ethyl 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: CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c1)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C26H28BrClN4O4S/c1-5-11-37-26-30-25-29-15(3)21(24(33)35-6-2)22(32(25)31-26)17-12-19(27)23(20(13-17)34-4)36-14-16-7-9-18(28)10-8-16/h7-10,12-13,22H,5-6,11,14H2,1-4H3,(H,29,30,31)
• InChIKey: CSNBABJECVBNLC-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.96
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 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 ethyl 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 135806109) is ethyl 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 ethyl 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 ethyl 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 CCCSc1nc2n(n1)C(c1cc(Br)c(OCc3ccc(Cl)cc3)c(OC)c1)C(C(=O)OCC)=C(C)N2.

What is the InChIKey of ethyl 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 CSNBABJECVBNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClN4O4S/c1-5-11-37-26-30-25-29-15(3)21(24(33)35-6-2)22(32(25)31-26)17-12-19(27)23(20(13-17)34-4)36-14-16-7-9-18(28)10-8-16/h7-10,12-13,22H,5-6,11,14H2,1-4H3,(H,29,30,31).

What are the key properties of ethyl 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?

ethyl 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 607.96 g/mol, XLogP of 6.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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 135806109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).