dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate

C20H16ClFN2O5 — CID 42962537

IUPACdimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2)C(=O)NC1c1ccccc1F
InChIInChI=1S/C20H16ClFN2O5/c1-28-18(25)15-16(13-5-3-4-6-14(13)22)23-20(27)24(17(15)19(26)29-2)12-9-7-11(21)8-10-12/h3-10,16H,1-2H3,(H,23,27)
InChIKeyLPJPTXQZBIFNNA-UHFFFAOYSA-N
MW418.81 g/mol
LogP3.35
Rot. Bonds4

About dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate

dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate (PubChem CID 42962537) has the molecular formula C20H16ClFN2O5 and a molecular weight of 418.81 g/mol. Its IUPAC name is dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
PubChem CID42962537
Molecular FormulaC20H16ClFN2O5
Molecular Weight418.81 g/mol
Exact Mass418.07
IUPAC Namedimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2)C(=O)NC1c1ccccc1F
InChIInChI=1S/C20H16ClFN2O5/c1-28-18(25)15-16(13-5-3-4-6-14(13)22)23-20(27)24(17(15)19(26)29-2)12-9-7-11(21)8-10-12/h3-10,16H,1-2H3,(H,23,27)
InChIKeyLPJPTXQZBIFNNA-UHFFFAOYSA-N
XLogP3.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{3-[4-(3-Chloro-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10554913
3-{3-[4-(2-Chloro-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10626726
3-{3-[4-(4-Chloro-phenyl)-piperazin-1-yl]-propylcarbamoyl}-4-(3,4-difluoro-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 10698141
Ethyl 4-(4-chlorophenyl)-6-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 16020109
Ethyl 6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4832563
Ethyl 6-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-4-(4-fluorophenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 16021560
N-(4-Chloro-2-fluorophenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]acetamide
CID 91894859
N-(3-Chloro-4-fluorophenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]acetamide
CID 91894861
2-[4-(4-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-(2,5-difluorophenyl)acetamide
CID 91894872
2-[4-(4-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-(3-fluorophenyl)acetamide
CID 91894880
2-[4-(4-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 91894892
2-[4-(4-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-(3,5-difluorophenyl)acetamide
CID 91906868

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate (CID 42962537) is dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Cl)cc2)C(=O)NC1c1ccccc1F.
What is the InChIKey of dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
The InChIKey is LPJPTXQZBIFNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O5/c1-28-18(25)15-16(13-5-3-4-6-14(13)22)23-20(27)24(17(15)19(26)29-2)12-9-7-11(21)8-10-12/h3-10,16H,1-2H3,(H,23,27).
What are the key properties of dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate has a molecular weight of 418.81 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-chlorophenyl)-6-(2-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 42962537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).