methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H28N4O5S — CID 29004874

IUPACmethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C23H28N4O5S/c1-14-4-5-15(2)18(12-14)21-20(22(28)32-3)19(26-23(29)27-21)13-25-11-10-16-6-8-17(9-7-16)33(24,30)31/h4-9,12,21,25H,10-11,13H2,1-3H3,(H2,24,30,31)(H2,26,27,29)/t21-/m0/s1
InChIKeyRGSMAVYCUKPOTO-NRFANRHFSA-N
MW472.57 g/mol
LogP1.56
Rot. Bonds8

About methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29004874) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29004874
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Namemethyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C23H28N4O5S/c1-14-4-5-15(2)18(12-14)21-20(22(28)32-3)19(26-23(29)27-21)13-25-11-10-16-6-8-17(9-7-16)33(24,30)31/h4-9,12,21,25H,10-11,13H2,1-3H3,(H2,24,30,31)(H2,26,27,29)/t21-/m0/s1
InChIKeyRGSMAVYCUKPOTO-NRFANRHFSA-N
XLogP1.56
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,5-dimethylphenyl)-6-[[(3-methylphenyl)methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4918254
[(4S)-4-(2,5-dimethylphenyl)-5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(4-fluorophenyl)methyl]azanium
CID 9430110
methyl 6-(benzylsulfanylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2980792
methyl (4R)-6-(azepan-1-ylmethyl)-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9430081
methyl (4R)-4-(2,5-dimethylphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7234179
methyl 4-(2,5-dimethylphenyl)-6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6484364
methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-(thiomorpholin-4-ium-4-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7126399
methyl 4-(2,5-dimethylphenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2981624
methyl (4S)-6-[(2,5-dichlorophenyl)sulfanylmethyl]-4-(2,5-dimethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40830300
ethyl (4R)-4-(4-methylphenyl)-2-oxo-6-[(2-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92661045
methyl (4R)-4-(2,5-dimethylphenyl)-6-[[(2S)-2-methylpiperidin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 11943667
methyl 4-(2,5-dimethylphenyl)-6-[(4-formyl-2-methoxyphenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2984646

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 29004874) is methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CNCCc2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1cc(C)ccc1C.
What is the InChIKey of methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RGSMAVYCUKPOTO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-14-4-5-15(2)18(12-14)21-20(22(28)32-3)19(26-23(29)27-21)13-25-11-10-16-6-8-17(9-7-16)33(24,30)31/h4-9,12,21,25H,10-11,13H2,1-3H3,(H2,24,30,31)(H2,26,27,29)/t21-/m0/s1.
What are the key properties of methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2,5-dimethylphenyl)-2-oxo-6-[[2-(4-sulfamoylphenyl)ethylamino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29004874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).