methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate

C8H8N2O4 — CID 82657515

IUPACmethyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ncncc1O
InChIInChI=1S/C8H8N2O4/c1-14-7(13)2-5(11)8-6(12)3-9-4-10-8/h3-4,12H,2H2,1H3
InChIKeyZVIQCUXORXVCOT-UHFFFAOYSA-N
MW196.16 g/mol
LogP-0.07
Rot. Bonds3

About methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate

methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate (PubChem CID 82657515) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate
PubChem CID82657515
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Namemethyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ncncc1O
InChIInChI=1S/C8H8N2O4/c1-14-7(13)2-5(11)8-6(12)3-9-4-10-8/h3-4,12H,2H2,1H3
InChIKeyZVIQCUXORXVCOT-UHFFFAOYSA-N
XLogP-0.07
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5-aminopyrimidin-4-yl)amino]acetate
CID 79908313
methyl 3-(4-methyl-1,2-thiazol-3-yl)-3-oxopropanoate
CID 82658264
methyl 3-pyrimidin-5-ylpropanoate
CID 18470121
methyl 3-(6-methoxypyrazin-2-yl)-3-oxopropanoate
CID 21398889
methyl 3-(6-amino-3-pyridinyl)-3-oxopropanoate
CID 98011582
methyl 3-oxo-3-(2H-triazol-4-yl)propanoate
CID 82652977
methyl 2-quinazolin-6-ylacetate
CID 67429396
methyl 3-[(5-aminopyrimidin-4-yl)amino]propanoate
CID 79918514
methyl 2-[(5-chloropyrimidin-4-yl)-methylamino]acetate
CID 105370376
methyl 2-[5-hydroxy-2-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097179
diethyl pyrimidine-4,5-dicarboxylate
CID 13000769
methyl 3-(2,5-dimethyltriazol-4-yl)-3-oxopropanoate
CID 82657809

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate (CID 82657515) is methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate is COC(=O)CC(=O)c1ncncc1O.
What is the InChIKey of methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate?
The InChIKey is ZVIQCUXORXVCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-14-7(13)2-5(11)8-6(12)3-9-4-10-8/h3-4,12H,2H2,1H3.
What are the key properties of methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate?
methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate has a molecular weight of 196.16 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-hydroxypyrimidin-4-yl)-3-oxopropanoate is sourced from PubChem (CID 82657515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).