ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate

C13H18N2O5 — CID 135452305

IUPACethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)CCc1nc(C(=O)OCC)c(C)c(=O)[nH]1
InChIInChI=1S/C13H18N2O5/c1-4-19-10(16)7-6-9-14-11(13(18)20-5-2)8(3)12(17)15-9/h4-7H2,1-3H3,(H,14,15,17)
InChIKeyVFLAOACBXRZBNC-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.75
Rot. Bonds6

About ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate

ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate (PubChem CID 135452305) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate
PubChem CID135452305
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate
SMILESCCOC(=O)CCc1nc(C(=O)OCC)c(C)c(=O)[nH]1
InChIInChI=1S/C13H18N2O5/c1-4-19-10(16)7-6-9-14-11(13(18)20-5-2)8(3)12(17)15-9/h4-7H2,1-3H3,(H,14,15,17)
InChIKeyVFLAOACBXRZBNC-UHFFFAOYSA-N
XLogP0.75
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate (CID 135452305) is ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate is CCOC(=O)CCc1nc(C(=O)OCC)c(C)c(=O)[nH]1.
What is the InChIKey of ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
The InChIKey is VFLAOACBXRZBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-4-19-10(16)7-6-9-14-11(13(18)20-5-2)8(3)12(17)15-9/h4-7H2,1-3H3,(H,14,15,17).
What are the key properties of ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate?
ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate has a molecular weight of 282.30 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethoxy-3-oxopropyl)-5-methyl-6-oxo-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 135452305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).