5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine

C23H27ClN4O3P2 — CID 89261726

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine (PubChem CID 89261726) has the molecular formula C23H27ClN4O3P2 and a molecular weight of 504.90 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine
• PubChem CID: 89261726
• Molecular Formula: C23H27ClN4O3P2
• Molecular Weight: 504.90 g/mol
• Exact Mass: 504.12
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine
• SMILES: C=CP(C)(=O)Cc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1
• InChI: InChI=1S/C23H27ClN4O3P2/c1-6-33(5,30)15-16-11-12-20(31-2)19(13-16)27-23-25-14-17(24)22(28-23)26-18-9-7-8-10-21(18)32(3,4)29/h6-14H,1,15H2,2-5H3,(H2,25,26,27,28)
• InChIKey: OIKBOWGPEJUFTA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.90
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine (CID 89261726) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine is C=CP(C)(=O)Cc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine?

The InChIKey is OIKBOWGPEJUFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O3P2/c1-6-33(5,30)15-16-11-12-20(31-2)19(13-16)27-23-25-14-17(24)22(28-23)26-18-9-7-8-10-21(18)32(3,4)29/h6-14H,1,15H2,2-5H3,(H2,25,26,27,28).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 504.90 g/mol, XLogP of 6.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-[[ethenyl(methyl)phosphoryl]methyl]-2-methoxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 89261726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).