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

C8H10FN3O2 — CID 115749851

IUPACmethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate
SMILESCOC(=O)CCNc1ncc(F)cn1
InChIInChI=1S/C8H10FN3O2/c1-14-7(13)2-3-10-8-11-4-6(9)5-12-8/h4-5H,2-3H2,1H3,(H,10,11,12)
InChIKeyZBRCNTBLMPUNNK-UHFFFAOYSA-N
MW199.19 g/mol
LogP0.59
Rot. Bonds4

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

methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate (PubChem CID 115749851) has the molecular formula C8H10FN3O2 and a molecular weight of 199.19 g/mol. Its IUPAC name is methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate
PubChem CID115749851
Molecular FormulaC8H10FN3O2
Molecular Weight199.19 g/mol
Exact Mass199.08
IUPAC Namemethyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate
SMILESCOC(=O)CCNc1ncc(F)cn1
InChIInChI=1S/C8H10FN3O2/c1-14-7(13)2-3-10-8-11-4-6(9)5-12-8/h4-5H,2-3H2,1H3,(H,10,11,12)
InChIKeyZBRCNTBLMPUNNK-UHFFFAOYSA-N
XLogP0.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate?
The IUPAC name of methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate (CID 115749851) is methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate is COC(=O)CCNc1ncc(F)cn1.
What is the InChIKey of methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate?
The InChIKey is ZBRCNTBLMPUNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O2/c1-14-7(13)2-3-10-8-11-4-6(9)5-12-8/h4-5H,2-3H2,1H3,(H,10,11,12).
What are the key properties of methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate?
methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate has a molecular weight of 199.19 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-fluoropyrimidin-2-yl)amino]propanoate is sourced from PubChem (CID 115749851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).