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

C26H22BrN5O2 — CID 135676689

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

7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135676689) has the molecular formula C26H22BrN5O2 and a molecular weight of 516.40 g/mol. Its IUPAC name is 7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135676689
• Molecular Formula: C26H22BrN5O2
• Molecular Weight: 516.40 g/mol
• Exact Mass: 515.10
• IUPAC Name: 7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3)nn2C1c1ccc(Br)cc1
• InChI: InChI=1S/C26H22BrN5O2/c1-16-22(25(33)29-20-10-6-7-11-21(20)34-2)23(17-12-14-19(27)15-13-17)32-26(28-16)30-24(31-32)18-8-4-3-5-9-18/h3-15,23H,1-2H3,(H,29,33)(H,28,30,31)
• InChIKey: YBWCFFTUJOHAHY-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135676689) is 7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccccc3)nn2C1c1ccc(Br)cc1.

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

The InChIKey is YBWCFFTUJOHAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O2/c1-16-22(25(33)29-20-10-6-7-11-21(20)34-2)23(17-12-14-19(27)15-13-17)32-26(28-16)30-24(31-32)18-8-4-3-5-9-18/h3-15,23H,1-2H3,(H,29,33)(H,28,30,31).

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

7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 516.40 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromophenyl)-N-(2-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135676689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).