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

C29H36BrN5O4S — CID 135661593

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

7-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661593) has the molecular formula C29H36BrN5O4S and a molecular weight of 630.61 g/mol. Its IUPAC name is 7-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661593
• Molecular Formula: C29H36BrN5O4S
• Molecular Weight: 630.61 g/mol
• Exact Mass: 629.17
• IUPAC Name: 7-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCSc1nc2n(n1)C(c1cc(Br)c(OC(C)C)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2
• InChI: InChI=1S/C29H36BrN5O4S/c1-7-14-40-29-33-28-31-18(6)24(27(36)32-21-12-10-11-13-22(21)37-8-2)25(35(28)34-29)19-15-20(30)26(39-17(4)5)23(16-19)38-9-3/h10-13,15-17,25H,7-9,14H2,1-6H3,(H,32,36)(H,31,33,34)
• InChIKey: IPADRASNKBSVTP-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	7.05
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-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661593) is 7-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-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-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCSc1nc2n(n1)C(c1cc(Br)c(OC(C)C)c(OCC)c1)C(C(=O)Nc1ccccc1OCC)=C(C)N2.

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

The InChIKey is IPADRASNKBSVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN5O4S/c1-7-14-40-29-33-28-31-18(6)24(27(36)32-21-12-10-11-13-22(21)37-8-2)25(35(28)34-29)19-15-20(30)26(39-17(4)5)23(16-19)38-9-3/h10-13,15-17,25H,7-9,14H2,1-6H3,(H,32,36)(H,31,33,34).

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

7-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 630.61 g/mol, XLogP of 7.05, 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-propan-2-yloxyphenyl)-N-(2-ethoxyphenyl)-5-methyl-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).