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

C33H28N6O5 — CID 135692866

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

N-(2-methoxyphenyl)-5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135692866) has the molecular formula C33H28N6O5 and a molecular weight of 588.62 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135692866
• Molecular Formula: C33H28N6O5
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.21
• IUPAC Name: N-(2-methoxyphenyl)-5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccc([N+](=O)[O-])c3)nn2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C33H28N6O5/c1-21-29(32(40)35-27-16-6-7-17-28(27)43-2)30(23-12-9-15-26(19-23)44-20-22-10-4-3-5-11-22)38-33(34-21)36-31(37-38)24-13-8-14-25(18-24)39(41)42/h3-19,30H,20H2,1-2H3,(H,35,40)(H,34,36,37)
• InChIKey: JORBVPJMDBMMJN-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 133.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	6.37
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)-5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(2-methoxyphenyl)-5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135692866) is N-(2-methoxyphenyl)-5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(2-methoxyphenyl)-5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3cccc([N+](=O)[O-])c3)nn2C1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is JORBVPJMDBMMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O5/c1-21-29(32(40)35-27-16-6-7-17-28(27)43-2)30(23-12-9-15-26(19-23)44-20-22-10-4-3-5-11-22)38-33(34-21)36-31(37-38)24-13-8-14-25(18-24)39(41)42/h3-19,30H,20H2,1-2H3,(H,35,40)(H,34,36,37).

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

N-(2-methoxyphenyl)-5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 588.62 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-5-methyl-2-(3-nitrophenyl)-7-(3-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135692866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).