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

C24H28N2O4S — CID 46002930

IUPACethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(SC)cc2)N(C)C(=O)NC1c1ccc(C)cc1C
InChIInChI=1S/C24H28N2O4S/c1-6-29-23(27)21-20(14-30-17-8-10-18(31-5)11-9-17)26(4)24(28)25-22(21)19-12-7-15(2)13-16(19)3/h7-13,22H,6,14H2,1-5H3,(H,25,28)
InChIKeyNKTNGMHJPUXFSK-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.62
Rot. Bonds7

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

ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 46002930) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID46002930
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Nameethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(SC)cc2)N(C)C(=O)NC1c1ccc(C)cc1C
InChIInChI=1S/C24H28N2O4S/c1-6-29-23(27)21-20(14-30-17-8-10-18(31-5)11-9-17)26(4)24(28)25-22(21)19-12-7-15(2)13-16(19)3/h7-13,22H,6,14H2,1-5H3,(H,25,28)
InChIKeyNKTNGMHJPUXFSK-UHFFFAOYSA-N
XLogP4.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

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)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158535
ethyl (6S)-6-(4-tert-butylphenyl)-3-methyl-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158433
ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822831
ethyl (6R)-4-[(2,4-difluorophenoxy)methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158280
ethyl 6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002903
ethyl 4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002943
ethyl (6R)-4-(diethylaminomethyl)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138958
ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46003019
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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 46002930) is ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(SC)cc2)N(C)C(=O)NC1c1ccc(C)cc1C.
What is the InChIKey of ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is NKTNGMHJPUXFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-6-29-23(27)21-20(14-30-17-8-10-18(31-5)11-9-17)26(4)24(28)25-22(21)19-12-7-15(2)13-16(19)3/h7-13,22H,6,14H2,1-5H3,(H,25,28).
What are the key properties of ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 440.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46002930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).