4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine

C19H22ClN5O2 — CID 23485254

About 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine

4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23485254) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
• PubChem CID: 23485254
• Molecular Formula: C19H22ClN5O2
• Molecular Weight: 387.87 g/mol
• Exact Mass: 387.15
• IUPAC Name: 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
• SMILES: Cc1ccc(Nc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C19H22ClN5O2/c1-13-7-8-15(11-16(13)20)24-19-17(25(26)27)18(22-12-23-19)21-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H2,21,22,23,24)
• InChIKey: MPBRWDMVXOVZAA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 92.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.87
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine (CID 23485254) is 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine is Cc1ccc(Nc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])cc1Cl.

What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine?

The InChIKey is MPBRWDMVXOVZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-13-7-8-15(11-16(13)20)24-19-17(25(26)27)18(22-12-23-19)21-10-9-14-5-3-2-4-6-14/h5,7-8,11-12H,2-4,6,9-10H2,1H3,(H2,21,22,23,24).

What are the key properties of 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine?

4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 387.87 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-chloro-4-methylphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).