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

C9H12ClN3O2 — CID 79076713

IUPACmethyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(Cl)ncc1C
InChIInChI=1S/C9H12ClN3O2/c1-5-4-11-9(10)13-7(5)12-6(2)8(14)15-3/h4,6H,1-3H3,(H,11,12,13)
InChIKeyYAAYQPKAMKACOD-UHFFFAOYSA-N
MW229.67 g/mol
LogP1.41
Rot. Bonds3

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

methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate (PubChem CID 79076713) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate
PubChem CID79076713
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Namemethyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)C(C)Nc1nc(Cl)ncc1C
InChIInChI=1S/C9H12ClN3O2/c1-5-4-11-9(10)13-7(5)12-6(2)8(14)15-3/h4,6H,1-3H3,(H,11,12,13)
InChIKeyYAAYQPKAMKACOD-UHFFFAOYSA-N
XLogP1.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 51.41
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-methylpyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate (CID 79076713) is methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate is COC(=O)C(C)Nc1nc(Cl)ncc1C.
What is the InChIKey of methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate?
The InChIKey is YAAYQPKAMKACOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-5-4-11-9(10)13-7(5)12-6(2)8(14)15-3/h4,6H,1-3H3,(H,11,12,13).
What are the key properties of methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate?
methyl 2-[(2-chloro-5-methylpyrimidin-4-yl)amino]propanoate has a molecular weight of 229.67 g/mol, XLogP of 1.41, 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-methylpyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 79076713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).