5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine

C25H31ClN5O2P — CID 134564595

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 134564595) has the molecular formula C25H31ClN5O2P and a molecular weight of 499.98 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine
• PubChem CID: 134564595
• Molecular Formula: C25H31ClN5O2P
• Molecular Weight: 499.98 g/mol
• Exact Mass: 499.19
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)CC2(C)C
• InChI: InChI=1S/C25H31ClN5O2P/c1-25(2)15-31(3)14-16-11-20(21(33-4)12-17(16)25)29-24-27-13-18(26)23(30-24)28-19-9-7-8-10-22(19)34(5,6)32/h7-13H,14-15H2,1-6H3,(H2,27,28,29,30)
• InChIKey: CFYLJYBFMCKWRT-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.98
LogP ≤ 5	5.60
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-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine (CID 134564595) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)CC2(C)C.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

The InChIKey is CFYLJYBFMCKWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN5O2P/c1-25(2)15-31(3)14-16-11-20(21(33-4)12-17(16)25)29-24-27-13-18(26)23(30-24)28-19-9-7-8-10-22(19)34(5,6)32/h7-13H,14-15H2,1-6H3,(H2,27,28,29,30).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 499.98 g/mol, XLogP of 5.60, 6 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-(6-methoxy-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134564595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).