5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine

C9H12F4N4O — CID 80846653

IUPAC5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H12F4N4O/c1-14-8-16-4-6(10)7(17-8)15-2-3-18-5-9(11,12)13/h4H,2-3,5H2,1H3,(H2,14,15,16,17)
InChIKeyOKQYLSMTQJNVOD-UHFFFAOYSA-N
MW268.21 g/mol
LogP1.65
Rot. Bonds6

About 5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine

5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine (PubChem CID 80846653) has the molecular formula C9H12F4N4O and a molecular weight of 268.21 g/mol. Its IUPAC name is 5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine
PubChem CID80846653
Molecular FormulaC9H12F4N4O
Molecular Weight268.21 g/mol
Exact Mass268.09
IUPAC Name5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine
SMILESCNc1ncc(F)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H12F4N4O/c1-14-8-16-4-6(10)7(17-8)15-2-3-18-5-9(11,12)13/h4H,2-3,5H2,1H3,(H2,14,15,16,17)
InChIKeyOKQYLSMTQJNVOD-UHFFFAOYSA-N
XLogP1.65
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.21
LogP ≤ 51.65
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 5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine (CID 80846653) is 5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine is CNc1ncc(F)c(NCCOCC(F)(F)F)n1.
What is the InChIKey of 5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine?
The InChIKey is OKQYLSMTQJNVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4N4O/c1-14-8-16-4-6(10)7(17-8)15-2-3-18-5-9(11,12)13/h4H,2-3,5H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine?
5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine has a molecular weight of 268.21 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80846653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).