ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate

C8H10N2O4 — CID 78174623

IUPACethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C=NC(=O)N(C)C1=O
InChIInChI=1S/C8H10N2O4/c1-3-14-7(12)5-4-9-8(13)10(2)6(5)11/h4-5H,3H2,1-2H3
InChIKeyYGIBXMHLWXQONP-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.17
Rot. Bonds2

About ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate

ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate (PubChem CID 78174623) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate
PubChem CID78174623
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Nameethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C=NC(=O)N(C)C1=O
InChIInChI=1S/C8H10N2O4/c1-3-14-7(12)5-4-9-8(13)10(2)6(5)11/h4-5H,3H2,1-2H3
InChIKeyYGIBXMHLWXQONP-UHFFFAOYSA-N
XLogP-0.17
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate (CID 78174623) is ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate is CCOC(=O)C1C=NC(=O)N(C)C1=O.
What is the InChIKey of ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate?
The InChIKey is YGIBXMHLWXQONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-3-14-7(12)5-4-9-8(13)10(2)6(5)11/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate?
ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate has a molecular weight of 198.18 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-2,6-dioxo-5H-pyrimidine-5-carboxylate is sourced from PubChem (CID 78174623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).