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

C27H24N6O4 — CID 136755084

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

(7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136755084) has the molecular formula C27H24N6O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is (7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136755084
• Molecular Formula: C27H24N6O4
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.19
• IUPAC Name: (7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(C)cc3)nn2[C@@H]1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C27H24N6O4/c1-16-12-14-18(15-13-16)25-30-27-28-17(2)23(26(34)29-20-9-5-7-11-22(20)37-3)24(32(27)31-25)19-8-4-6-10-21(19)33(35)36/h4-15,24H,1-3H3,(H,29,34)(H,28,30,31)/t24-/m1/s1
• InChIKey: HOPFMQIXXSCSBB-XMMPIXPASA-N
• XLogP: 5.10
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136755084) is (7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)Nc2nc(-c3ccc(C)cc3)nn2[C@@H]1c1ccccc1[N+](=O)[O-].

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

The InChIKey is HOPFMQIXXSCSBB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H24N6O4/c1-16-12-14-18(15-13-16)25-30-27-28-17(2)23(26(34)29-20-9-5-7-11-22(20)37-3)24(32(27)31-25)19-8-4-6-10-21(19)33(35)36/h4-15,24H,1-3H3,(H,29,34)(H,28,30,31)/t24-/m1/s1.

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

(7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(2-methoxyphenyl)-5-methyl-2-(4-methylphenyl)-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136755084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).