4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine

C20H18F4N4O — CID 90934078

IUPAC4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine
SMILESFc1ccc(C(F)(F)F)cc1CNc1ccnc(NCCOc2ccccc2)n1
InChIInChI=1S/C20H18F4N4O/c21-17-7-6-15(20(22,23)24)12-14(17)13-27-18-8-9-25-19(28-18)26-10-11-29-16-4-2-1-3-5-16/h1-9,12H,10-11,13H2,(H2,25,26,27,28)
InChIKeyGPJFJIMWXATOCI-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.74
Rot. Bonds8

About 4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine

4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine (PubChem CID 90934078) has the molecular formula C20H18F4N4O and a molecular weight of 406.38 g/mol. Its IUPAC name is 4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine
PubChem CID90934078
Molecular FormulaC20H18F4N4O
Molecular Weight406.38 g/mol
Exact Mass406.14
IUPAC Name4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine
SMILESFc1ccc(C(F)(F)F)cc1CNc1ccnc(NCCOc2ccccc2)n1
InChIInChI=1S/C20H18F4N4O/c21-17-7-6-15(20(22,23)24)12-14(17)13-27-18-8-9-25-19(28-18)26-10-11-29-16-4-2-1-3-5-16/h1-9,12H,10-11,13H2,(H2,25,26,27,28)
InChIKeyGPJFJIMWXATOCI-UHFFFAOYSA-N
XLogP4.74
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine (CID 90934078) is 4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine is Fc1ccc(C(F)(F)F)cc1CNc1ccnc(NCCOc2ccccc2)n1.
What is the InChIKey of 4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine?
The InChIKey is GPJFJIMWXATOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O/c21-17-7-6-15(20(22,23)24)12-14(17)13-27-18-8-9-25-19(28-18)26-10-11-29-16-4-2-1-3-5-16/h1-9,12H,10-11,13H2,(H2,25,26,27,28).
What are the key properties of 4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine?
4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine has a molecular weight of 406.38 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-N-(2-phenoxyethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90934078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).