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

C20H20N2O6S — CID 7316414

IUPACmethyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N2O6S/c1-12-4-10-16(11-5-12)29(25,26)28-15-8-6-14(7-9-15)18-17(19(23)27-3)13(2)21-20(24)22-18/h4-11,18H,1-3H3,(H2,21,22,24)/t18-/m1/s1
InChIKeyOXJAFTBEONSMSA-GOSISDBHSA-N
MW416.46 g/mol
LogP2.56
Rot. Bonds5

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

methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7316414) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7316414
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Namemethyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20N2O6S/c1-12-4-10-16(11-5-12)29(25,26)28-15-8-6-14(7-9-15)18-17(19(23)27-3)13(2)21-20(24)22-18/h4-11,18H,1-3H3,(H2,21,22,24)/t18-/m1/s1
InChIKeyOXJAFTBEONSMSA-GOSISDBHSA-N
XLogP2.56
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
methyl 6-methyl-4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845029
methyl (4S)-6-methyl-2-oxo-4-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 698630
4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 7721782
methyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 689403
methyl (4S)-4-[4-(2-methoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691661
(4-methoxyphenyl)methyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351109
methyl (4R)-4-[4-(2-amino-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 697433
methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907479
methyl (4S)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810966
methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16800451
N-(4-methoxyphenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866647

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7316414) is methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OXJAFTBEONSMSA-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-12-4-10-16(11-5-12)29(25,26)28-15-8-6-14(7-9-15)18-17(19(23)27-3)13(2)21-20(24)22-18/h4-11,18H,1-3H3,(H2,21,22,24)/t18-/m1/s1.
What are the key properties of methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-methyl-4-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7316414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).