7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H34BrN5O4S — CID 135661504

About 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661504) has the molecular formula C32H34BrN5O4S and a molecular weight of 664.63 g/mol. Its IUPAC name is 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661504
• Molecular Formula: C32H34BrN5O4S
• Molecular Weight: 664.63 g/mol
• Exact Mass: 663.15
• IUPAC Name: 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)c(OCc2ccccc2)c(OCC)c1
• InChI: InChI=1S/C32H34BrN5O4S/c1-5-40-25-16-12-11-15-24(25)35-30(39)27-20(4)34-31-36-32(43-7-3)37-38(31)28(27)22-17-23(33)29(26(18-22)41-6-2)42-19-21-13-9-8-10-14-21/h8-18,28H,5-7,19H2,1-4H3,(H,35,39)(H,34,36,37)
• InChIKey: DPXOHLSKDUPFKO-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661504) is 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1cc(Br)c(OCc2ccccc2)c(OCC)c1.

What is the InChIKey of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is DPXOHLSKDUPFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN5O4S/c1-5-40-25-16-12-11-15-24(25)35-30(39)27-20(4)34-31-36-32(43-7-3)37-38(31)28(27)22-17-23(33)29(26(18-22)41-6-2)42-19-21-13-9-8-10-14-21/h8-18,28H,5-7,19H2,1-4H3,(H,35,39)(H,34,36,37).

What are the key properties of 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 664.63 g/mol, XLogP of 7.46, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).