ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate

C12H19FN4O2 — CID 80816754

IUPACethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate
SMILESCCCNc1ncc(F)c(NCCC(=O)OCC)n1
InChIInChI=1S/C12H19FN4O2/c1-3-6-15-12-16-8-9(13)11(17-12)14-7-5-10(18)19-4-2/h8H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyUFBYOZJOPKOCOQ-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.80
Rot. Bonds8

About ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate

ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate (PubChem CID 80816754) has the molecular formula C12H19FN4O2 and a molecular weight of 270.31 g/mol. Its IUPAC name is ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate
PubChem CID80816754
Molecular FormulaC12H19FN4O2
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Nameethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate
SMILESCCCNc1ncc(F)c(NCCC(=O)OCC)n1
InChIInChI=1S/C12H19FN4O2/c1-3-6-15-12-16-8-9(13)11(17-12)14-7-5-10(18)19-4-2/h8H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyUFBYOZJOPKOCOQ-UHFFFAOYSA-N
XLogP1.80
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate (CID 80816754) is ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate is CCCNc1ncc(F)c(NCCC(=O)OCC)n1.
What is the InChIKey of ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate?
The InChIKey is UFBYOZJOPKOCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2/c1-3-6-15-12-16-8-9(13)11(17-12)14-7-5-10(18)19-4-2/h8H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate?
ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate has a molecular weight of 270.31 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 80816754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).