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

C9H12FN3O2 — CID 115750024

IUPACethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate
SMILESCCOC(=O)CCNc1ncc(F)cn1
InChIInChI=1S/C9H12FN3O2/c1-2-15-8(14)3-4-11-9-12-5-7(10)6-13-9/h5-6H,2-4H2,1H3,(H,11,12,13)
InChIKeyKQHNNYVNPAEWIO-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.98
Rot. Bonds5

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

ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate (PubChem CID 115750024) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate
PubChem CID115750024
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Nameethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate
SMILESCCOC(=O)CCNc1ncc(F)cn1
InChIInChI=1S/C9H12FN3O2/c1-2-15-8(14)3-4-11-9-12-5-7(10)6-13-9/h5-6H,2-4H2,1H3,(H,11,12,13)
InChIKeyKQHNNYVNPAEWIO-UHFFFAOYSA-N
XLogP0.98
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate (CID 115750024) is ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate is CCOC(=O)CCNc1ncc(F)cn1.
What is the InChIKey of ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate?
The InChIKey is KQHNNYVNPAEWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2/c1-2-15-8(14)3-4-11-9-12-5-7(10)6-13-9/h5-6H,2-4H2,1H3,(H,11,12,13).
What are the key properties of ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate?
ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate has a molecular weight of 213.21 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate is sourced from PubChem (CID 115750024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).