methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate

C14H11ClN2O4 — CID 95921246

IUPACmethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1cncn(CC(=O)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H11ClN2O4/c1-21-14(20)11-6-16-8-17(13(11)19)7-12(18)9-2-4-10(15)5-3-9/h2-6,8H,7H2,1H3
InChIKeyBAOYVLCLSLHAOI-UHFFFAOYSA-N
MW306.71 g/mol
LogP1.57
Rot. Bonds4

About methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate

methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 95921246) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate
PubChem CID95921246
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Namemethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate
SMILESCOC(=O)c1cncn(CC(=O)c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C14H11ClN2O4/c1-21-14(20)11-6-16-8-17(13(11)19)7-12(18)9-2-4-10(15)5-3-9/h2-6,8H,7H2,1H3
InChIKeyBAOYVLCLSLHAOI-UHFFFAOYSA-N
XLogP1.57
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-6-oxopyrimidine-5-carboxylate
CID 95921261
5-bromo-3-[2-(4-ethylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 66310626
methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyridine-2-carboxylate
CID 67367655
methyl 7-(4-chlorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylate
CID 112535184
3-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476078
5-chloro-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methylpyridazin-3-one
CID 166162785
dimethyl 1-(4-chlorophenyl)-4-oxopyridine-3,5-dicarboxylate
CID 17339243
methyl 3-[2-(3-iodophenyl)-2-oxoethyl]imidazole-4-carboxylate
CID 155340981
4-[2-(5-iodo-6-oxopyrimidin-1-yl)acetyl]benzonitrile
CID 66309089
methyl 5-bromo-1-[(4-chlorophenyl)methyl]-2-oxopyridine-3-carboxylate
CID 69345221
2-phenylethyl 3-[2-(4-chlorophenyl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 20999036
1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(5-fluoroimidazol-1-yl)ethanone
CID 142752571

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate?
The IUPAC name of methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate (CID 95921246) is methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate is COC(=O)c1cncn(CC(=O)c2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate?
The InChIKey is BAOYVLCLSLHAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-21-14(20)11-6-16-8-17(13(11)19)7-12(18)9-2-4-10(15)5-3-9/h2-6,8H,7H2,1H3.
What are the key properties of methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate?
methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 306.71 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-chlorophenyl)-2-oxoethyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 95921246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).