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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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).