ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate

C11H17FN4O2 — CID 80816516

IUPACethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate
SMILESCCNc1ncc(F)c(NCCC(=O)OCC)n1
InChIInChI=1S/C11H17FN4O2/c1-3-13-11-15-7-8(12)10(16-11)14-6-5-9(17)18-4-2/h7H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyPBTOFDAJYBAEIH-UHFFFAOYSA-N
MW256.28 g/mol
LogP1.41
Rot. Bonds7

About ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate

ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate (PubChem CID 80816516) has the molecular formula C11H17FN4O2 and a molecular weight of 256.28 g/mol. Its IUPAC name is ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate
PubChem CID80816516
Molecular FormulaC11H17FN4O2
Molecular Weight256.28 g/mol
Exact Mass256.13
IUPAC Nameethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate
SMILESCCNc1ncc(F)c(NCCC(=O)OCC)n1
InChIInChI=1S/C11H17FN4O2/c1-3-13-11-15-7-8(12)10(16-11)14-6-5-9(17)18-4-2/h7H,3-6H2,1-2H3,(H2,13,14,15,16)
InChIKeyPBTOFDAJYBAEIH-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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Related Compounds

Methyl 2-(5-fluoropyrimidin-2-yl)acetate
CID 70701064
Ethyl 3-[(5-fluoropyrimidin-2-yl)amino]-2-methylbutanoate
CID 121518441
2-butoxy-5-fluoro-N-propan-2-ylpyrimidin-4-amine
CID 57818435
2,2-dimethylpropionic Acid 4-(dimethylamino-methyleneamino)-5-fluoro-pyrimidin-2-yloxymethyl Ester
CID 57818450
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2-methylpropanoate
CID 57818638
N-[5-fluoro-2-(3-methoxypropoxy)pyrimidin-4-yl]acetamide
CID 57818710
2-butoxy-N-ethyl-5-fluoropyrimidin-4-amine
CID 57818761
2-butoxy-5-fluoro-N-methylpyrimidin-4-amine
CID 57818907
N-(2-but-2-ynoxy-5-fluoropyrimidin-4-yl)acetamide
CID 57818927
[4-(Dimethylaminomethylideneamino)-5-fluoropyrimidin-2-yl] 2,2-dimethylpropanoate
CID 57819054
Ethyl 2-(4-amino-5-fluoropyrimidin-2-yl)oxyacetate
CID 57819220
(4-Amino-5-fluoropyrimidin-2-yl)oxymethyl 2,2-dimethylpropanoate
CID 59160731

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate (CID 80816516) is ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate is CCNc1ncc(F)c(NCCC(=O)OCC)n1.
What is the InChIKey of ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate?
The InChIKey is PBTOFDAJYBAEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN4O2/c1-3-13-11-15-7-8(12)10(16-11)14-6-5-9(17)18-4-2/h7H,3-6H2,1-2H3,(H2,13,14,15,16).
What are the key properties of ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate?
ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-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 ethyl 3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 80816516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).