methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate

C8H9ClFN3O2 — CID 79081653

IUPACmethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C8H9ClFN3O2/c1-4(7(14)15-2)12-6-5(10)3-11-8(9)13-6/h3-4H,1-2H3,(H,11,12,13)
InChIKeyVYTFLTPKJWWSII-UHFFFAOYSA-N
MW233.63 g/mol
LogP1.24
Rot. Bonds3

About methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate

methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate (PubChem CID 79081653) has the molecular formula C8H9ClFN3O2 and a molecular weight of 233.63 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate
PubChem CID79081653
Molecular FormulaC8H9ClFN3O2
Molecular Weight233.63 g/mol
Exact Mass233.04
IUPAC Namemethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C8H9ClFN3O2/c1-4(7(14)15-2)12-6-5(10)3-11-8(9)13-6/h3-4H,1-2H3,(H,11,12,13)
InChIKeyVYTFLTPKJWWSII-UHFFFAOYSA-N
XLogP1.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.63
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate (CID 79081653) is methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate is COC(=O)C(C)Nc1nc(Cl)ncc1F.
What is the InChIKey of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate?
The InChIKey is VYTFLTPKJWWSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3O2/c1-4(7(14)15-2)12-6-5(10)3-11-8(9)13-6/h3-4H,1-2H3,(H,11,12,13).
What are the key properties of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate?
methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate has a molecular weight of 233.63 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 79081653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).