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

C24H29ClN5O2P — CID 134564736

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

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (PubChem CID 134564736) has the molecular formula C24H29ClN5O2P and a molecular weight of 485.96 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
• PubChem CID: 134564736
• Molecular Formula: C24H29ClN5O2P
• Molecular Weight: 485.96 g/mol
• Exact Mass: 485.17
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CNCC2(C)C
• InChI: InChI=1S/C24H29ClN5O2P/c1-24(2)14-26-12-15-10-19(20(32-3)11-16(15)24)29-23-27-13-17(25)22(30-23)28-18-8-6-7-9-21(18)33(4,5)31/h6-11,13,26H,12,14H2,1-5H3,(H2,27,28,29,30)
• InChIKey: GLJAYMYZSWMKMI-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.96
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
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-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine (CID 134564736) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine.

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

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n1)CNCC2(C)C.

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

The InChIKey is GLJAYMYZSWMKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN5O2P/c1-24(2)14-26-12-15-10-19(20(32-3)11-16(15)24)29-23-27-13-17(25)22(30-23)28-18-8-6-7-9-21(18)33(4,5)31/h6-11,13,26H,12,14H2,1-5H3,(H2,27,28,29,30).

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

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine has a molecular weight of 485.96 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 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-4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 134564736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).