4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid

C24H24N4O12S — CID 5461562

IUPAC4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O12S/c1-3-39-23(31)21-14(2)26(12-6-9-20(29)30)24(32)25-22(21)16-7-4-5-8-18(16)40-41(37,38)19-11-10-15(27(33)34)13-17(19)28(35)36/h4-5,7-8,10-11,13,22H,3,6,9,12H2,1-2H3,(H,25,32)(H,29,30)
InChIKeyYWHURWCOAMNZMO-UHFFFAOYSA-N
MW592.54 g/mol
LogP3.04
Rot. Bonds12

About 4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid

4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid (PubChem CID 5461562) has the molecular formula C24H24N4O12S and a molecular weight of 592.54 g/mol. Its IUPAC name is 4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
PubChem CID5461562
Molecular FormulaC24H24N4O12S
Molecular Weight592.54 g/mol
Exact Mass592.11
IUPAC Name4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
SMILESCCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O12S/c1-3-39-23(31)21-14(2)26(12-6-9-20(29)30)24(32)25-22(21)16-7-4-5-8-18(16)40-41(37,38)19-11-10-15(27(33)34)13-17(19)28(35)36/h4-5,7-8,10-11,13,22H,3,6,9,12H2,1-2H3,(H,25,32)(H,29,30)
InChIKeyYWHURWCOAMNZMO-UHFFFAOYSA-N
XLogP3.04
TPSA225.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5461681
4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461531
4-[4-methyl-6-(3-nitrophenyl)-2-oxo-5-(2,2,2-tribromoethoxycarbonyl)-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461670
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
ethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-3-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxylate
CID 66572175
4-[(6R)-6-[2-(difluoromethoxy)phenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 8649685
4-[(6R)-6-(2,4-difluorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoate
CID 8649620
ethyl (6R)-3-(2-hydroxyethyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672896
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
ethyl (6S)-3-ethyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7035376
ethyl 3-benzyl-6-(2,4-difluoro-5-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 55834060

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid (CID 5461562) is 4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid is CCOC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
The InChIKey is YWHURWCOAMNZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O12S/c1-3-39-23(31)21-14(2)26(12-6-9-20(29)30)24(32)25-22(21)16-7-4-5-8-18(16)40-41(37,38)19-11-10-15(27(33)34)13-17(19)28(35)36/h4-5,7-8,10-11,13,22H,3,6,9,12H2,1-2H3,(H,25,32)(H,29,30).
What are the key properties of 4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid?
4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid has a molecular weight of 592.54 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2,4-dinitrophenyl)sulfonyloxyphenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 5461562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).