ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate

C12H16N2O4 — CID 114217409

IUPACethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cn1ccc(C)nc1=O
InChIInChI=1S/C12H16N2O4/c1-3-18-11(16)5-4-10(15)8-14-7-6-9(2)13-12(14)17/h6-7H,3-5,8H2,1-2H3
InChIKeyXFPXQARFWHMACP-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.46
Rot. Bonds6

About ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate

ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate (PubChem CID 114217409) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate
PubChem CID114217409
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate
SMILESCCOC(=O)CCC(=O)Cn1ccc(C)nc1=O
InChIInChI=1S/C12H16N2O4/c1-3-18-11(16)5-4-10(15)8-14-7-6-9(2)13-12(14)17/h6-7H,3-5,8H2,1-2H3
InChIKeyXFPXQARFWHMACP-UHFFFAOYSA-N
XLogP0.46
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2-methyl-4-oxopyrazolo[1,5-a]pyrazin-5-yl)-4-oxopentanoate
CID 103484835
ethyl 3-oxo-4-(2-oxopyrimidin-1-yl)butanoate
CID 63898720
ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate
CID 63898906
ethyl 4-oxo-5-pyrazol-1-ylpentanoate
CID 103484644
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
ethyl 5-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate
CID 103484799
4-methyl-1-(2-oxo-2-piperazin-1-ylethyl)pyrimidin-2-one
CID 114217405
1-[2-(4-iodophenyl)-2-oxoethyl]-4-methylpyrimidin-2-one
CID 114217413
ethyl 5-(5-bromo-3-methyl-2-oxo-1-pyridinyl)-4-oxopentanoate
CID 103484823
1-(2-aminoethyl)-4-methylpyrimidin-2-one
CID 82651652
1-[(2R)-2-hydroxybutyl]-4-methylpyrimidin-2-one
CID 58922325
ethyl 3-oxo-4-(2-oxo-1,3-thiazol-3-yl)butanoate
CID 63899098

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate?
The IUPAC name of ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate (CID 114217409) is ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate.
What is the SMILES notation for ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate?
The canonical SMILES for ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate is CCOC(=O)CCC(=O)Cn1ccc(C)nc1=O.
What is the InChIKey of ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate?
The InChIKey is XFPXQARFWHMACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-18-11(16)5-4-10(15)8-14-7-6-9(2)13-12(14)17/h6-7H,3-5,8H2,1-2H3.
What are the key properties of ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate?
ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate has a molecular weight of 252.27 g/mol, XLogP of 0.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methyl-2-oxopyrimidin-1-yl)-4-oxopentanoate is sourced from PubChem (CID 114217409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).