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

C21H27N5O2 — CID 23477732

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

6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23477732) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
• PubChem CID: 23477732
• Molecular Formula: C21H27N5O2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.22
• IUPAC Name: 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
• SMILES: CCN(c1cccc(C)c1)c1ncnc(NCCC2=CCCCC2)c1[N+](=O)[O-]
• InChI: InChI=1S/C21H27N5O2/c1-3-25(18-11-7-8-16(2)14-18)21-19(26(27)28)20(23-15-24-21)22-13-12-17-9-5-4-6-10-17/h7-9,11,14-15H,3-6,10,12-13H2,1-2H3,(H,22,23,24)
• InChIKey: HAKKQUNIBJWAQN-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 84.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
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 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23477732) is 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

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

The canonical SMILES for 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is CCN(c1cccc(C)c1)c1ncnc(NCCC2=CCCCC2)c1[N+](=O)[O-].

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

The InChIKey is HAKKQUNIBJWAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-25(18-11-7-8-16(2)14-18)21-19(26(27)28)20(23-15-24-21)22-13-12-17-9-5-4-6-10-17/h7-9,11,14-15H,3-6,10,12-13H2,1-2H3,(H,22,23,24).

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

6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 381.48 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-(cyclohexen-1-yl)ethyl]-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23477732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).