methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate

C9H14N4O2 — CID 80796856

IUPACmethyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1ncnc(N)c1C
InChIInChI=1S/C9H14N4O2/c1-6-8(10)12-5-13-9(6)11-4-3-7(14)15-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13)
InChIKeyIUDPUYVVGWXTAO-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.34
Rot. Bonds4

About methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate

methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate (PubChem CID 80796856) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate
PubChem CID80796856
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Namemethyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate
SMILESCOC(=O)CCNc1ncnc(N)c1C
InChIInChI=1S/C9H14N4O2/c1-6-8(10)12-5-13-9(6)11-4-3-7(14)15-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13)
InChIKeyIUDPUYVVGWXTAO-UHFFFAOYSA-N
XLogP0.34
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate?
The IUPAC name of methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate (CID 80796856) is methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate is COC(=O)CCNc1ncnc(N)c1C.
What is the InChIKey of methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate?
The InChIKey is IUDPUYVVGWXTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-6-8(10)12-5-13-9(6)11-4-3-7(14)15-2/h5H,3-4H2,1-2H3,(H3,10,11,12,13).
What are the key properties of methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate?
methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate has a molecular weight of 210.24 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 80796856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).