methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate

C9H12N2O4 — CID 15138291

IUPACmethyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCOC(=O)CCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-6-5-11(4-3-7(12)15-2)9(14)10-8(6)13/h5H,3-4H2,1-2H3,(H,10,13,14)
InChIKeyXJEQDMROLAIMRD-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.59
Rot. Bonds3

About methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate

methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 15138291) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID15138291
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
SMILESCOC(=O)CCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C9H12N2O4/c1-6-5-11(4-3-7(12)15-2)9(14)10-8(6)13/h5H,3-4H2,1-2H3,(H,10,13,14)
InChIKeyXJEQDMROLAIMRD-UHFFFAOYSA-N
XLogP-0.59
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate (CID 15138291) is methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate is COC(=O)CCn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is XJEQDMROLAIMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6-5-11(4-3-7(12)15-2)9(14)10-8(6)13/h5H,3-4H2,1-2H3,(H,10,13,14).
What are the key properties of methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate?
methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 212.20 g/mol, XLogP of -0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 15138291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).