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

C11H17FN4O2 — CID 80797127

IUPACmethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate
SMILESCCCNc1ncc(F)c(NCCC(=O)OC)n1
InChIInChI=1S/C11H17FN4O2/c1-3-5-14-11-15-7-8(12)10(16-11)13-6-4-9(17)18-2/h7H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyAKPKIBGCLWFBKW-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.41
Rot. Bonds7

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

methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate (PubChem CID 80797127) has the molecular formula C11H17FN4O2 and a molecular weight of 256.28 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate
PubChem CID80797127
Molecular FormulaC11H17FN4O2
Molecular Weight256.28 g/mol
Exact Mass256.13
IUPAC Namemethyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate
SMILESCCCNc1ncc(F)c(NCCC(=O)OC)n1
InChIInChI=1S/C11H17FN4O2/c1-3-5-14-11-15-7-8(12)10(16-11)13-6-4-9(17)18-2/h7H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyAKPKIBGCLWFBKW-UHFFFAOYSA-N
XLogP1.41
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate (CID 80797127) is methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate is CCCNc1ncc(F)c(NCCC(=O)OC)n1.
What is the InChIKey of methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate?
The InChIKey is AKPKIBGCLWFBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O2/c1-3-5-14-11-15-7-8(12)10(16-11)13-6-4-9(17)18-2/h7H,3-6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate?
methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate has a molecular weight of 256.28 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 80797127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).