7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H30BrN5O4 — CID 135661237

About 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135661237) has the molecular formula C30H30BrN5O4 and a molecular weight of 604.51 g/mol. Its IUPAC name is 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135661237
• Molecular Formula: C30H30BrN5O4
• Molecular Weight: 604.51 g/mol
• Exact Mass: 603.15
• IUPAC Name: 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1
• InChI: InChI=1S/C30H30BrN5O4/c1-5-39-24-9-7-6-8-23(24)35-29(37)26-19(3)34-30-32-17-33-36(30)27(26)21-14-22(31)28(25(15-21)38-4)40-16-20-12-10-18(2)11-13-20/h6-15,17,27H,5,16H2,1-4H3,(H,35,37)(H,32,33,34)
• InChIKey: SIVJMKUFBCIWGV-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.51
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135661237) is 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-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-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccccc1NC(=O)C1=C(C)Nc2ncnn2C1c1cc(Br)c(OCc2ccc(C)cc2)c(OC)c1.

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

The InChIKey is SIVJMKUFBCIWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN5O4/c1-5-39-24-9-7-6-8-23(24)35-29(37)26-19(3)34-30-32-17-33-36(30)27(26)21-14-22(31)28(25(15-21)38-4)40-16-20-12-10-18(2)11-13-20/h6-15,17,27H,5,16H2,1-4H3,(H,35,37)(H,32,33,34).

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

7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 604.51 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(2-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135661237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).