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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).