ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C23H22Cl2N2O5 — CID 42835362

IUPACethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(C(C)=O)cc2)N(C)C(=O)NC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl2N2O5/c1-4-31-22(29)20-19(12-32-16-8-5-14(6-9-16)13(2)28)27(3)23(30)26-21(20)15-7-10-17(24)18(25)11-15/h5-11,21H,4,12H2,1-3H3,(H,26,30)
InChIKeyGKFZFUAGGWNNNS-UHFFFAOYSA-N
MW477.34 g/mol
LogP4.79
Rot. Bonds7

About ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42835362) has the molecular formula C23H22Cl2N2O5 and a molecular weight of 477.34 g/mol. Its IUPAC name is ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42835362
Molecular FormulaC23H22Cl2N2O5
Molecular Weight477.34 g/mol
Exact Mass476.09
IUPAC Nameethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(C(C)=O)cc2)N(C)C(=O)NC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H22Cl2N2O5/c1-4-31-22(29)20-19(12-32-16-8-5-14(6-9-16)13(2)28)27(3)23(30)26-21(20)15-7-10-17(24)18(25)11-15/h5-11,21H,4,12H2,1-3H3,(H,26,30)
InChIKeyGKFZFUAGGWNNNS-UHFFFAOYSA-N
XLogP4.79
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(4-acetylphenoxy)methyl]-6-(3-chlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002975
ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158433
ethyl 4-[(4-acetylphenoxy)methyl]-3-ethyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 46002896
ethyl 6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002903
ethyl 4-[(4-methoxyphenoxy)methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42835342
ethyl 6-(4-tert-butylphenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42835392
ethyl (6S)-4-[(2,5-dichlorophenoxy)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158274
ethyl 4-[(2-chlorophenoxy)methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149333
ethyl (6R)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11922372
ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93158242
ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158236
ethyl 6-(4-chlorophenyl)-4-[(2,3-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002857

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42835362) is ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(C(C)=O)cc2)N(C)C(=O)NC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is GKFZFUAGGWNNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5/c1-4-31-22(29)20-19(12-32-16-8-5-14(6-9-16)13(2)28)27(3)23(30)26-21(20)15-7-10-17(24)18(25)11-15/h5-11,21H,4,12H2,1-3H3,(H,26,30).
What are the key properties of ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 477.34 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-acetylphenoxy)methyl]-6-(3,4-dichlorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42835362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).