N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C23H25ClN6O2 — CID 23485155

About N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 23485155) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
• PubChem CID: 23485155
• Molecular Formula: C23H25ClN6O2
• Molecular Weight: 452.95 g/mol
• Exact Mass: 452.17
• IUPAC Name: N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
• SMILES: Cc1cc(Cl)ccc1Nc1ncnc(N2CCN(c3cccc(C)c3C)CC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H25ClN6O2/c1-15-5-4-6-20(17(15)3)28-9-11-29(12-10-28)23-21(30(31)32)22(25-14-26-23)27-19-8-7-18(24)13-16(19)2/h4-8,13-14H,9-12H2,1-3H3,(H,25,26,27)
• InChIKey: BIQICUXSRNUROD-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 87.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?

The IUPAC name of N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 23485155) is N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

What is the SMILES notation for N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?

The canonical SMILES for N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is Cc1cc(Cl)ccc1Nc1ncnc(N2CCN(c3cccc(C)c3C)CC2)c1[N+](=O)[O-].

What is the InChIKey of N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?

The InChIKey is BIQICUXSRNUROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-15-5-4-6-20(17(15)3)28-9-11-29(12-10-28)23-21(30(31)32)22(25-14-26-23)27-19-8-7-18(24)13-16(19)2/h4-8,13-14H,9-12H2,1-3H3,(H,25,26,27).

What are the key properties of N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?

N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 452.95 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-methylphenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23485155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).