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

C9H12FN3O2 — CID 104606565

IUPACmethyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1ncc(F)cn1
InChIInChI=1S/C9H12FN3O2/c1-13(4-3-8(14)15-2)9-11-5-7(10)6-12-9/h5-6H,3-4H2,1-2H3
InChIKeyCEERLFSWGKMFJC-UHFFFAOYSA-N
MW213.21 g/mol
LogP0.62
Rot. Bonds4

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

methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate (PubChem CID 104606565) has the molecular formula C9H12FN3O2 and a molecular weight of 213.21 g/mol. Its IUPAC name is methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate
PubChem CID104606565
Molecular FormulaC9H12FN3O2
Molecular Weight213.21 g/mol
Exact Mass213.09
IUPAC Namemethyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1ncc(F)cn1
InChIInChI=1S/C9H12FN3O2/c1-13(4-3-8(14)15-2)9-11-5-7(10)6-12-9/h5-6H,3-4H2,1-2H3
InChIKeyCEERLFSWGKMFJC-UHFFFAOYSA-N
XLogP0.62
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]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 methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate (CID 104606565) is methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate is COC(=O)CCN(C)c1ncc(F)cn1.
What is the InChIKey of methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate?
The InChIKey is CEERLFSWGKMFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2/c1-13(4-3-8(14)15-2)9-11-5-7(10)6-12-9/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate?
methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate has a molecular weight of 213.21 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]propanoate is sourced from PubChem (CID 104606565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).