4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid

C34H30N2O8S — CID 5461406

IUPAC4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OS(=O)(=O)c2ccc(C)cc2)NC(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H30N2O8S/c1-22-12-18-27(19-13-22)45(41,42)44-29-11-7-6-10-28(29)31-30(33(39)43-21-25-8-4-3-5-9-25)23(2)36(34(40)35-31)20-24-14-16-26(17-15-24)32(37)38/h3-19,31H,20-21H2,1-2H3,(H,35,40)(H,37,38)
InChIKeyBKEGIOSPLSCYFP-UHFFFAOYSA-N
MW626.69 g/mol
LogP5.74
Rot. Bonds10

About 4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid

4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (PubChem CID 5461406) has the molecular formula C34H30N2O8S and a molecular weight of 626.69 g/mol. Its IUPAC name is 4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
PubChem CID5461406
Molecular FormulaC34H30N2O8S
Molecular Weight626.69 g/mol
Exact Mass626.17
IUPAC Name4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OS(=O)(=O)c2ccc(C)cc2)NC(=O)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H30N2O8S/c1-22-12-18-27(19-13-22)45(41,42)44-29-11-7-6-10-28(29)31-30(33(39)43-21-25-8-4-3-5-9-25)23(2)36(34(40)35-31)20-24-14-16-26(17-15-24)32(37)38/h3-19,31H,20-21H2,1-2H3,(H,35,40)(H,37,38)
InChIKeyBKEGIOSPLSCYFP-UHFFFAOYSA-N
XLogP5.74
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461415
4-[(4-methyl-2-oxo-5-phenylmethoxycarbonyl-6-thiophen-2-yl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461404
4-[[(6R)-6-[2-(difluoromethoxy)phenyl]-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 51925266
ethyl 3-benzyl-4-methyl-6-[2-(2-nitrophenyl)sulfonyloxyphenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5461681
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430
4-[[6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461463
4-[[(6R)-6-(2-chlorophenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 51666964
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
2-methoxyethyl 3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3423903
benzyl 4-(4-fluorophenyl)-6-methyl-1-[(4-methylphenyl)methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854562
(4-methylphenyl)methyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854982

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid (CID 5461406) is 4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2OS(=O)(=O)c2ccc(C)cc2)NC(=O)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
The InChIKey is BKEGIOSPLSCYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O8S/c1-22-12-18-27(19-13-22)45(41,42)44-29-11-7-6-10-28(29)31-30(33(39)43-21-25-8-4-3-5-9-25)23(2)36(34(40)35-31)20-24-14-16-26(17-15-24)32(37)38/h3-19,31H,20-21H2,1-2H3,(H,35,40)(H,37,38).
What are the key properties of 4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid?
4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid has a molecular weight of 626.69 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-6-[2-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 5461406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).