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

C10H14FN3O2 — CID 75482582

IUPACmethyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ncc(F)cn1
InChIInChI=1S/C10H14FN3O2/c1-7(9(15)16-3)6-14(2)10-12-4-8(11)5-13-10/h4-5,7H,6H2,1-3H3
InChIKeyGLIIOTZDXPZCQL-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.86
Rot. Bonds4

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

methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate (PubChem CID 75482582) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate
PubChem CID75482582
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Namemethyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1ncc(F)cn1
InChIInChI=1S/C10H14FN3O2/c1-7(9(15)16-3)6-14(2)10-12-4-8(11)5-13-10/h4-5,7H,6H2,1-3H3
InChIKeyGLIIOTZDXPZCQL-UHFFFAOYSA-N
XLogP0.86
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate (CID 75482582) is methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)c1ncc(F)cn1.
What is the InChIKey of methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate?
The InChIKey is GLIIOTZDXPZCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c1-7(9(15)16-3)6-14(2)10-12-4-8(11)5-13-10/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate?
methyl 3-[(5-fluoropyrimidin-2-yl)-methylamino]-2-methylpropanoate has a molecular weight of 227.24 g/mol, XLogP of 0.86, 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]-2-methylpropanoate is sourced from PubChem (CID 75482582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).