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

C21H21BrN2O6S — CID 46506890

IUPACmethyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=O)NC(CS(=O)(=O)c3ccc(Br)cc3)=C2C(=O)OC)cc1
InChIInChI=1S/C21H21BrN2O6S/c1-3-30-15-8-4-13(5-9-15)19-18(20(25)29-2)17(23-21(26)24-19)12-31(27,28)16-10-6-14(22)7-11-16/h4-11,19H,3,12H2,1-2H3,(H2,23,24,26)
InChIKeyOCDDPDPEPLUUKM-UHFFFAOYSA-N
MW509.38 g/mol
LogP3.10
Rot. Bonds7

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

methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46506890) has the molecular formula C21H21BrN2O6S and a molecular weight of 509.38 g/mol. Its IUPAC name is methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46506890
Molecular FormulaC21H21BrN2O6S
Molecular Weight509.38 g/mol
Exact Mass508.03
IUPAC Namemethyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1ccc(C2NC(=O)NC(CS(=O)(=O)c3ccc(Br)cc3)=C2C(=O)OC)cc1
InChIInChI=1S/C21H21BrN2O6S/c1-3-30-15-8-4-13(5-9-15)19-18(20(25)29-2)17(23-21(26)24-19)12-31(27,28)16-10-6-14(22)7-11-16/h4-11,19H,3,12H2,1-2H3,(H2,23,24,26)
InChIKeyOCDDPDPEPLUUKM-UHFFFAOYSA-N
XLogP3.10
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.38
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-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

methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16800451
methyl (4R)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434868
ethyl (4S)-4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299910
ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299902
methyl (4S)-6-[(2,5-dimethoxyphenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434885
methyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505089
methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257652
methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257645
methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92701060
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 (4R)-4-(4-chlorophenyl)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41435031

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46506890) is methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1ccc(C2NC(=O)NC(CS(=O)(=O)c3ccc(Br)cc3)=C2C(=O)OC)cc1.
What is the InChIKey of methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OCDDPDPEPLUUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O6S/c1-3-30-15-8-4-13(5-9-15)19-18(20(25)29-2)17(23-21(26)24-19)12-31(27,28)16-10-6-14(22)7-11-16/h4-11,19H,3,12H2,1-2H3,(H2,23,24,26).
What are the key properties of methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 509.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46506890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).