4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

C26H24ClN5O4 — CID 23488409

About 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine

4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23488409) has the molecular formula C26H24ClN5O4 and a molecular weight of 505.96 g/mol. Its IUPAC name is 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
• PubChem CID: 23488409
• Molecular Formula: C26H24ClN5O4
• Molecular Weight: 505.96 g/mol
• Exact Mass: 505.15
• IUPAC Name: 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
• SMILES: COc1cc(OC)c(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C26H24ClN5O4/c1-35-22-14-23(36-2)21(13-20(22)27)30-25-24(32(33)34)26(29-17-28-25)31(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-14,17H,15-16H2,1-2H3,(H,28,29,30)
• InChIKey: XMNGLEDXOMMNOV-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 102.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.96
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine (CID 23488409) is 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine.

What is the SMILES notation for 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?

The canonical SMILES for 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is COc1cc(OC)c(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1Cl.

What is the InChIKey of 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?

The InChIKey is XMNGLEDXOMMNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O4/c1-35-22-14-23(36-2)21(13-20(22)27)30-25-24(32(33)34)26(29-17-28-25)31(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-14,17H,15-16H2,1-2H3,(H,28,29,30).

What are the key properties of 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine?

4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 505.96 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23488409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).