ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate

C13H20N2O5 — CID 137286198

IUPACethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(OCC)OCC)[nH]c(=O)c1C
InChIInChI=1S/C13H20N2O5/c1-5-18-12(17)9-8(4)11(16)15-10(14-9)13(19-6-2)20-7-3/h13H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyFYUWHANSXAQZMV-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.33
Rot. Bonds7

About ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate

ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 137286198) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID137286198
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Nameethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(OCC)OCC)[nH]c(=O)c1C
InChIInChI=1S/C13H20N2O5/c1-5-18-12(17)9-8(4)11(16)15-10(14-9)13(19-6-2)20-7-3/h13H,5-7H2,1-4H3,(H,14,15,16)
InChIKeyFYUWHANSXAQZMV-UHFFFAOYSA-N
XLogP1.33
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate (CID 137286198) is ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate is CCOC(=O)c1nc(C(OCC)OCC)[nH]c(=O)c1C.
What is the InChIKey of ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is FYUWHANSXAQZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-5-18-12(17)9-8(4)11(16)15-10(14-9)13(19-6-2)20-7-3/h13H,5-7H2,1-4H3,(H,14,15,16).
What are the key properties of ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diethoxymethyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 137286198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).