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

C27H24N6O5 — CID 135739921

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

N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135739921) has the molecular formula C27H24N6O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135739921
• Molecular Formula: C27H24N6O5
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccc([N+](=O)[O-])cc4)nn32)c1
• InChI: InChI=1S/C27H24N6O5/c1-16-23(26(34)29-21-9-4-5-10-22(21)38-3)24(18-7-6-8-20(15-18)37-2)32-27(28-16)30-25(31-32)17-11-13-19(14-12-17)33(35)36/h4-15,24H,1-3H3,(H,29,34)(H,28,30,31)
• InChIKey: QRKLXLCAGXKONW-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 133.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135739921) is N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(-c4ccc([N+](=O)[O-])cc4)nn32)c1.

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

The InChIKey is QRKLXLCAGXKONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O5/c1-16-23(26(34)29-21-9-4-5-10-22(21)38-3)24(18-7-6-8-20(15-18)37-2)32-27(28-16)30-25(31-32)17-11-13-19(14-12-17)33(35)36/h4-15,24H,1-3H3,(H,29,34)(H,28,30,31).

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

N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-2-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135739921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).