ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26N2O5S — CID 8855854

IUPACethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCSc2ccc(C)cc2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C20H26N2O5S/c1-4-15-18(19(24)26-5-2)16(22-20(25)21-15)12-27-17(23)10-11-28-14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t15-/m1/s1
InChIKeyCHGWGDPZCPNZGK-OAHLLOKOSA-N
MW406.50 g/mol
LogP2.93
Rot. Bonds9

About ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8855854) has the molecular formula C20H26N2O5S and a molecular weight of 406.50 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8855854
Molecular FormulaC20H26N2O5S
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Nameethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCSc2ccc(C)cc2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C20H26N2O5S/c1-4-15-18(19(24)26-5-2)16(22-20(25)21-15)12-27-17(23)10-11-28-14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t15-/m1/s1
InChIKeyCHGWGDPZCPNZGK-OAHLLOKOSA-N
XLogP2.93
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate 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

ethyl (4R)-4-ethyl-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7972494
ethyl (4R)-6-[3-(4-fluorophenyl)sulfanylpropanoyloxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7651075
ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
ethyl (4R)-6-[[2-(2,5-dimethylphenyl)sulfanylacetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7788639
ethyl (4R)-4-ethyl-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8507844
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
ethyl (4S)-6-[[2-(4-chlorophenoxy)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8579548
ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8524302
ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7828669
ethyl 6-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyloxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42922428
ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7806591
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8855854) is ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCSc2ccc(C)cc2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CHGWGDPZCPNZGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N2O5S/c1-4-15-18(19(24)26-5-2)16(22-20(25)21-15)12-27-17(23)10-11-28-14-8-6-13(3)7-9-14/h6-9,15H,4-5,10-12H2,1-3H3,(H2,21,22,25)/t15-/m1/s1.
What are the key properties of ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.50 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-6-[3-(4-methylphenyl)sulfanylpropanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8855854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).