7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

C20H19ClF3N4OPS — CID 168888708

About 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine

7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (PubChem CID 168888708) has the molecular formula C20H19ClF3N4OPS and a molecular weight of 486.89 g/mol. Its IUPAC name is 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

Molecular Properties

• Compound Name: 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
• PubChem CID: 168888708
• Molecular Formula: C20H19ClF3N4OPS
• Molecular Weight: 486.89 g/mol
• Exact Mass: 486.07
• IUPAC Name: 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine
• SMILES: CP(C)(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C20H19ClF3N4OPS/c1-30(2,29)13-7-17(31-10-13)18-14(20(22,23)24)9-26-19(28-18)27-16-6-11-3-4-25-8-12(11)5-15(16)21/h5-7,9-10,25H,3-4,8H2,1-2H3,(H,26,27,28)
• InChIKey: BDYQCVGWBDHNAO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.89
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The IUPAC name of 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine (CID 168888708) is 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine.

What is the SMILES notation for 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The canonical SMILES for 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is CP(C)(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CNCC4)ncc2C(F)(F)F)c1.

What is the InChIKey of 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

The InChIKey is BDYQCVGWBDHNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N4OPS/c1-30(2,29)13-7-17(31-10-13)18-14(20(22,23)24)9-26-19(28-18)27-16-6-11-3-4-25-8-12(11)5-15(16)21/h5-7,9-10,25H,3-4,8H2,1-2H3,(H,26,27,28).

What are the key properties of 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine?

7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine has a molecular weight of 486.89 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-N-[4-(4-dimethylphosphorylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]-1,2,3,4-tetrahydroisoquinolin-6-amine is sourced from PubChem (CID 168888708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).