2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine

C21H19F6N4OP — CID 175374887

About 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine

2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine (PubChem CID 175374887) has the molecular formula C21H19F6N4OP and a molecular weight of 488.37 g/mol. Its IUPAC name is 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine.

Molecular Properties

• Compound Name: 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine
• PubChem CID: 175374887
• Molecular Formula: C21H19F6N4OP
• Molecular Weight: 488.37 g/mol
• Exact Mass: 488.12
• IUPAC Name: 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine
• SMILES: Cc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc(P=O)c(NCC(F)(F)F)cc2n1
• InChI: InChI=1S/C21H19F6N4OP/c1-10-13(5-4-6-15(10)21(25,26)27)11(2)29-19-14-7-18(33-32)17(28-9-20(22,23)24)8-16(14)30-12(3)31-19/h4-8,11,28H,9H2,1-3H3,(H,29,30,31)
• InChIKey: WIGVWIWEIJDNOB-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.37
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine?

The IUPAC name of 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine (CID 175374887) is 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine.

What is the SMILES notation for 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine?

The canonical SMILES for 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine is Cc1nc(NC(C)c2cccc(C(F)(F)F)c2C)c2cc(P=O)c(NCC(F)(F)F)cc2n1.

What is the InChIKey of 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine?

The InChIKey is WIGVWIWEIJDNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N4OP/c1-10-13(5-4-6-15(10)21(25,26)27)11(2)29-19-14-7-18(33-32)17(28-9-20(22,23)24)8-16(14)30-12(3)31-19/h4-8,11,28H,9H2,1-3H3,(H,29,30,31).

What are the key properties of 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine?

2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine has a molecular weight of 488.37 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-N-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-phosphoroso-7-N-(2,2,2-trifluoroethyl)quinazoline-4,7-diamine is sourced from PubChem (CID 175374887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).