ethyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C27H29BrCl2N4O4S — CID 135806253

About ethyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135806253) has the molecular formula C27H29BrCl2N4O4S and a molecular weight of 656.43 g/mol. Its IUPAC name is ethyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-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-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
• PubChem CID: 135806253
• Molecular Formula: C27H29BrCl2N4O4S
• Molecular Weight: 656.43 g/mol
• Exact Mass: 654.05
• IUPAC Name: ethyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-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)c(Cl)c3)c(OCC)c1)C(C(=O)OCC)=C(C)N2
• InChI: InChI=1S/C27H29BrCl2N4O4S/c1-5-10-39-27-32-26-31-15(4)22(25(35)37-7-3)23(34(26)33-27)17-12-18(28)24(21(13-17)36-6-2)38-14-16-8-9-19(29)20(30)11-16/h8-9,11-13,23H,5-7,10,14H2,1-4H3,(H,31,32,33)
• InChIKey: CUHRMMYRZFMUHP-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.43
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-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-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135806253) is ethyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-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-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-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-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-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)c(Cl)c3)c(OCC)c1)C(C(=O)OCC)=C(C)N2.

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

The InChIKey is CUHRMMYRZFMUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrCl2N4O4S/c1-5-10-39-27-32-26-31-15(4)22(25(35)37-7-3)23(34(26)33-27)17-12-18(28)24(21(13-17)36-6-2)38-14-16-8-9-19(29)20(30)11-16/h8-9,11-13,23H,5-7,10,14H2,1-4H3,(H,31,32,33).

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

ethyl 7-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 656.43 g/mol, XLogP of 7.68, 11 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-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135806253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).