6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine

C21H17ClN6O2 — CID 23485402

About 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine

6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485402) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
• PubChem CID: 23485402
• Molecular Formula: C21H17ClN6O2
• Molecular Weight: 420.86 g/mol
• Exact Mass: 420.11
• IUPAC Name: 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
• SMILES: Cc1ccc2c(Nc3ncnc(Nc4ccc(C)c(Cl)c4)c3[N+](=O)[O-])cccc2n1
• InChI: InChI=1S/C21H17ClN6O2/c1-12-6-8-14(10-16(12)22)26-20-19(28(29)30)21(24-11-23-20)27-18-5-3-4-17-15(18)9-7-13(2)25-17/h3-11H,1-2H3,(H2,23,24,26,27)
• InChIKey: BEQYZXMQQLNGLZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 105.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.86
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
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 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine (CID 23485402) is 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?

The canonical SMILES for 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine is Cc1ccc2c(Nc3ncnc(Nc4ccc(C)c(Cl)c4)c3[N+](=O)[O-])cccc2n1.

What is the InChIKey of 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?

The InChIKey is BEQYZXMQQLNGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c1-12-6-8-14(10-16(12)22)26-20-19(28(29)30)21(24-11-23-20)27-18-5-3-4-17-15(18)9-7-13(2)25-17/h3-11H,1-2H3,(H2,23,24,26,27).

What are the key properties of 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine?

6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 420.86 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).