7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H32BrN5O4S — CID 135660874

About 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660874) has the molecular formula C31H32BrN5O4S and a molecular weight of 650.60 g/mol. Its IUPAC name is 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-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-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660874
• Molecular Formula: C31H32BrN5O4S
• Molecular Weight: 650.60 g/mol
• Exact Mass: 649.14
• IUPAC Name: 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-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)nn2C1c1ccc(OCc2ccc(Br)cc2)c(OC)c1
• InChI: InChI=1S/C31H32BrN5O4S/c1-5-40-24-10-8-7-9-23(24)34-29(38)27-19(3)33-30-35-31(42-6-2)36-37(30)28(27)21-13-16-25(26(17-21)39-4)41-18-20-11-14-22(32)15-12-20/h7-17,28H,5-6,18H2,1-4H3,(H,34,38)(H,33,35,36)
• InChIKey: BVGMYOUUVYFROE-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.60
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-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-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(2-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660874) is 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-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-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-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-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-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)nn2C1c1ccc(OCc2ccc(Br)cc2)c(OC)c1.

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

The InChIKey is BVGMYOUUVYFROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrN5O4S/c1-5-40-24-10-8-7-9-23(24)34-29(38)27-19(3)33-30-35-31(42-6-2)36-37(30)28(27)21-13-16-25(26(17-21)39-4)41-18-20-11-14-22(32)15-12-20/h7-17,28H,5-6,18H2,1-4H3,(H,34,38)(H,33,35,36).

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

7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-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 650.60 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-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 135660874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).