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

C20H24ClN5O4 — CID 22525969

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

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 22525969) has the molecular formula C20H24ClN5O4 and a molecular weight of 433.90 g/mol. Its IUPAC name is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
• PubChem CID: 22525969
• Molecular Formula: C20H24ClN5O4
• Molecular Weight: 433.90 g/mol
• Exact Mass: 433.15
• IUPAC Name: 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine
• SMILES: COc1cc(OC)c(Nc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C20H24ClN5O4/c1-29-16-11-17(30-2)15(10-14(16)21)25-20-18(26(27)28)19(23-12-24-20)22-9-8-13-6-4-3-5-7-13/h6,10-12H,3-5,7-9H2,1-2H3,(H2,22,23,24,25)
• InChIKey: QKMIHIJIBNYCSO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 111.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.90
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine (CID 22525969) is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine.

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

The canonical SMILES for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine is COc1cc(OC)c(Nc2ncnc(NCCC3=CCCCC3)c2[N+](=O)[O-])cc1Cl.

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

The InChIKey is QKMIHIJIBNYCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O4/c1-29-16-11-17(30-2)15(10-14(16)21)25-20-18(26(27)28)19(23-12-24-20)22-9-8-13-6-4-3-5-7-13/h6,10-12H,3-5,7-9H2,1-2H3,(H2,22,23,24,25).

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

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 433.90 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-[2-(cyclohexen-1-yl)ethyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22525969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).