diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate

C22H19Cl3N2O5 — CID 42962538

IUPACdiethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Cl)cc2)C(=O)NC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl3N2O5/c1-3-31-20(28)17-18(12-5-10-15(24)16(25)11-12)26-22(30)27(19(17)21(29)32-4-2)14-8-6-13(23)7-9-14/h5-11,18H,3-4H2,1-2H3,(H,26,30)
InChIKeyWNGYEWSZLDOCOY-UHFFFAOYSA-N
MW497.76 g/mol
LogP5.30
Rot. Bonds6

About diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate

diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate (PubChem CID 42962538) has the molecular formula C22H19Cl3N2O5 and a molecular weight of 497.76 g/mol. Its IUPAC name is diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
PubChem CID42962538
Molecular FormulaC22H19Cl3N2O5
Molecular Weight497.76 g/mol
Exact Mass496.04
IUPAC Namediethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Cl)cc2)C(=O)NC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl3N2O5/c1-3-31-20(28)17-18(12-5-10-15(24)16(25)11-12)26-22(30)27(19(17)21(29)32-4-2)14-8-6-13(23)7-9-14/h5-11,18H,3-4H2,1-2H3,(H,26,30)
InChIKeyWNGYEWSZLDOCOY-UHFFFAOYSA-N
XLogP5.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.76
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
ethyl (4S)-4-(3,4-dichlorophenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1287108
ethyl 6-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42914682
ethyl (6R)-6-(2-chloro-6-fluorophenyl)-3-(4-chlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2538076
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46141427
ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537865
ethyl 3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4832548
ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42835362
methyl 6-(3,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17476927
dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
CID 95384590
ethyl 6-(3,4-dichlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42821689
ethyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 678065

Frequently Asked Questions

What is the IUPAC name of diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
The IUPAC name of diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate (CID 42962538) is diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate.
What is the SMILES notation for diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
The canonical SMILES for diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N(c2ccc(Cl)cc2)C(=O)NC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
The InChIKey is WNGYEWSZLDOCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N2O5/c1-3-31-20(28)17-18(12-5-10-15(24)16(25)11-12)26-22(30)27(19(17)21(29)32-4-2)14-8-6-13(23)7-9-14/h5-11,18H,3-4H2,1-2H3,(H,26,30).
What are the key properties of diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate?
diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate has a molecular weight of 497.76 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(4-chlorophenyl)-6-(3,4-dichlorophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate is sourced from PubChem (CID 42962538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).