methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H24N2O6S — CID 16800451

IUPACmethyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=O)NC(CS(=O)(=O)c3ccc(C)cc3)=C2C(=O)OC)cc1
InChIInChI=1S/C22H24N2O6S/c1-4-30-16-9-7-15(8-10-16)20-19(21(25)29-3)18(23-22(26)24-20)13-31(27,28)17-11-5-14(2)6-12-17/h5-12,20H,4,13H2,1-3H3,(H2,23,24,26)
InChIKeyLBZIYHOHPCIKBB-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.65
Rot. Bonds7

About methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 16800451) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID16800451
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Namemethyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=O)NC(CS(=O)(=O)c3ccc(C)cc3)=C2C(=O)OC)cc1
InChIInChI=1S/C22H24N2O6S/c1-4-30-16-9-7-15(8-10-16)20-19(21(25)29-3)18(23-22(26)24-20)13-31(27,28)17-11-5-14(2)6-12-17/h5-12,20H,4,13H2,1-3H3,(H2,23,24,26)
InChIKeyLBZIYHOHPCIKBB-UHFFFAOYSA-N
XLogP2.65
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-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 (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299910
methyl (4R)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434868
methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46506890
methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257652
ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299902
ethyl (4S)-6-[(4-fluorophenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666749
methyl (4R)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701085
methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434885
ethyl (4R)-4-(4-ethoxy-3-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299907
methyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505089
ethyl 6-[(3,4-dimethylphenyl)sulfonylmethyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798715
methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257645

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 16800451) is methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc(C2NC(=O)NC(CS(=O)(=O)c3ccc(C)cc3)=C2C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LBZIYHOHPCIKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-4-30-16-9-7-15(8-10-16)20-19(21(25)29-3)18(23-22(26)24-20)13-31(27,28)17-11-5-14(2)6-12-17/h5-12,20H,4,13H2,1-3H3,(H2,23,24,26).
What are the key properties of methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 16800451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).