(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C22H25N7O3 — CID 39290287

About (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 39290287) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 39290287
• Molecular Formula: C22H25N7O3
• Molecular Weight: 435.49 g/mol
• Exact Mass: 435.20
• IUPAC Name: (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
• SMILES: Cc1cc(N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)nc(C(C)C)n1
• InChI: InChI=1S/C22H25N7O3/c1-15(2)21-24-16(3)12-20(25-21)26-8-10-27(11-9-26)22(30)17-4-5-18(19(13-17)29(31)32)28-7-6-23-14-28/h4-7,12-15H,8-11H2,1-3H3
• InChIKey: YPFSRBWRVQXUQY-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 110.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.49
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	0
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 (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?

The IUPAC name of (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 39290287) is (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

What is the SMILES notation for (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?

The canonical SMILES for (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3ccc(-n4ccnc4)c([N+](=O)[O-])c3)CC2)nc(C(C)C)n1.

What is the InChIKey of (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?

The InChIKey is YPFSRBWRVQXUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-15(2)21-24-16(3)12-20(25-21)26-8-10-27(11-9-26)22(30)17-4-5-18(19(13-17)29(31)32)28-7-6-23-14-28/h4-7,12-15H,8-11H2,1-3H3.

What are the key properties of (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?

(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 435.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 39290287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).