4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine

C23H18ClN7O3 — CID 23484637

About 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine

4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (PubChem CID 23484637) has the molecular formula C23H18ClN7O3 and a molecular weight of 475.90 g/mol. Its IUPAC name is 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
• PubChem CID: 23484637
• Molecular Formula: C23H18ClN7O3
• Molecular Weight: 475.90 g/mol
• Exact Mass: 475.12
• IUPAC Name: 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
• SMILES: COc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-]
• InChI: InChI=1S/C23H18ClN7O3/c1-34-20-12-7-15(24)13-19(20)28-23-21(31(32)33)22(25-14-26-23)27-16-8-10-18(11-9-16)30-29-17-5-3-2-4-6-17/h2-14H,1H3,(H2,25,26,27,28)/b30-29+
• InChIKey: QVOLAXFZHQLXAJ-QVIHXGFCSA-N
• XLogP: 6.95
• TPSA: 126.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.90
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (CID 23484637) is 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is COc1ccc(Cl)cc1Nc1ncnc(Nc2ccc(/N=N/c3ccccc3)cc2)c1[N+](=O)[O-].

What is the InChIKey of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?

The InChIKey is QVOLAXFZHQLXAJ-QVIHXGFCSA-N. The full InChI is InChI=1S/C23H18ClN7O3/c1-34-20-12-7-15(24)13-19(20)28-23-21(31(32)33)22(25-14-26-23)27-16-8-10-18(11-9-16)30-29-17-5-3-2-4-6-17/h2-14H,1H3,(H2,25,26,27,28)/b30-29+.

What are the key properties of 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?

4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine has a molecular weight of 475.90 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-chloro-2-methoxyphenyl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23484637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).