2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C22H26F3N4OP — CID 143900131

IUPAC2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC34CC5CC(C3)C(C5)C4)n2)cc1
InChIInChI=1S/C22H26F3N4OP/c1-31(2,30)17-5-3-16(4-6-17)27-20-26-12-18(22(23,24)25)19(28-20)29-21-9-13-7-14(10-21)15(8-13)11-21/h3-6,12-15H,7-11H2,1-2H3,(H2,26,27,28,29)
InChIKeyOFPYUOVGGDJSIU-UHFFFAOYSA-N
MW450.45 g/mol
LogP5.48
Rot. Bonds5

About 2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 143900131) has the molecular formula C22H26F3N4OP and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID143900131
Molecular FormulaC22H26F3N4OP
Molecular Weight450.45 g/mol
Exact Mass450.18
IUPAC Name2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC34CC5CC(C3)C(C5)C4)n2)cc1
InChIInChI=1S/C22H26F3N4OP/c1-31(2,30)17-5-3-16(4-6-17)27-20-26-12-18(22(23,24)25)19(28-20)29-21-9-13-7-14(10-21)15(8-13)11-21/h3-6,12-15H,7-11H2,1-2H3,(H2,26,27,28,29)
InChIKeyOFPYUOVGGDJSIU-UHFFFAOYSA-N
XLogP5.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 143900131) is 2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC34CC5CC(C3)C(C5)C4)n2)cc1.
What is the InChIKey of 2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OFPYUOVGGDJSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N4OP/c1-31(2,30)17-5-3-16(4-6-17)27-20-26-12-18(22(23,24)25)19(28-20)29-21-9-13-7-14(10-21)15(8-13)11-21/h3-6,12-15H,7-11H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 450.45 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-dimethylphosphorylphenyl)-4-N-(1-tricyclo[3.3.1.03,7]nonanyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 143900131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).