1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol

C13H20FN3OS — CID 84592674

IUPAC1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol
SMILESCCSC1CCC1(O)CNc1ncnc(CC)c1F
InChIInChI=1S/C13H20FN3OS/c1-3-9-11(14)12(17-8-16-9)15-7-13(18)6-5-10(13)19-4-2/h8,10,18H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyNPJZMNVGDPCARY-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.24
Rot. Bonds6

About 1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol

1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol (PubChem CID 84592674) has the molecular formula C13H20FN3OS and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol.

Molecular Properties

Compound Name1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol
PubChem CID84592674
Molecular FormulaC13H20FN3OS
Molecular Weight285.39 g/mol
Exact Mass285.13
IUPAC Name1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol
SMILESCCSC1CCC1(O)CNc1ncnc(CC)c1F
InChIInChI=1S/C13H20FN3OS/c1-3-9-11(14)12(17-8-16-9)15-7-13(18)6-5-10(13)19-4-2/h8,10,18H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyNPJZMNVGDPCARY-UHFFFAOYSA-N
XLogP2.24
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol?
The IUPAC name of 1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol (CID 84592674) is 1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol.
What is the SMILES notation for 1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol?
The canonical SMILES for 1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol is CCSC1CCC1(O)CNc1ncnc(CC)c1F.
What is the InChIKey of 1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol?
The InChIKey is NPJZMNVGDPCARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3OS/c1-3-9-11(14)12(17-8-16-9)15-7-13(18)6-5-10(13)19-4-2/h8,10,18H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol?
1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol has a molecular weight of 285.39 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6-ethyl-5-fluoropyrimidin-4-yl)amino]methyl]-2-ethylsulfanylcyclobutan-1-ol is sourced from PubChem (CID 84592674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).