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

C28H26N6O6 — CID 135841013

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

2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135841013) has the molecular formula C28H26N6O6 and a molecular weight of 542.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135841013
• Molecular Formula: C28H26N6O6
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C28H26N6O6/c1-16-24(27(35)30-20-10-5-6-11-21(20)38-2)25(17-8-7-9-19(14-17)34(36)37)33-28(29-16)31-26(32-33)18-12-13-22(39-3)23(15-18)40-4/h5-15,25H,1-4H3,(H,30,35)(H,29,31,32)
• InChIKey: ZWMFQAAOUYNTTJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 142.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135841013) is 2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(OC)c(OC)c3)nn2C1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is ZWMFQAAOUYNTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O6/c1-16-24(27(35)30-20-10-5-6-11-21(20)38-2)25(17-8-7-9-19(14-17)34(36)37)33-28(29-16)31-26(32-33)18-12-13-22(39-3)23(15-18)40-4/h5-15,25H,1-4H3,(H,30,35)(H,29,31,32).

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

2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 542.55 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135841013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).