4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C24H27F3N5O2P — CID 134564675

About 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 134564675) has the molecular formula C24H27F3N5O2P and a molecular weight of 505.48 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 134564675
• Molecular Formula: C24H27F3N5O2P
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.19
• IUPAC Name: 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)CC2
• InChI: InChI=1S/C24H27F3N5O2P/c1-32-10-9-15-12-20(34-2)19(11-16(15)14-32)30-23-28-13-17(24(25,26)27)22(31-23)29-18-7-5-6-8-21(18)35(3,4)33/h5-8,11-13H,9-10,14H2,1-4H3,(H2,28,29,30,31)
• InChIKey: ZXCLJAYBOJECIX-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	5.23
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 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 134564675) is 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(C(F)(F)F)c(Nc3ccccc3P(C)(C)=O)n1)CN(C)CC2.

What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is ZXCLJAYBOJECIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N5O2P/c1-32-10-9-15-12-20(34-2)19(11-16(15)14-32)30-23-28-13-17(24(25,26)27)22(31-23)29-18-7-5-6-8-21(18)35(3,4)33/h5-8,11-13H,9-10,14H2,1-4H3,(H2,28,29,30,31).

What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 505.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134564675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).