ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

C22H19N3O3S — CID 135552477

IUPACethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C22H19N3O3S/c1-3-28-21(27)17-6-4-5-15(11-17)13-29-22-24-19(18(12-23)20(26)25-22)16-9-7-14(2)8-10-16/h4-11H,3,13H2,1-2H3,(H,24,25,26)
InChIKeyMPBOXDWGHYBOFO-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.09
Rot. Bonds6

About ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate

ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 135552477) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID135552477
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Nameethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
SMILESCCOC(=O)c1cccc(CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C22H19N3O3S/c1-3-28-21(27)17-6-4-5-15(11-17)13-29-22-24-19(18(12-23)20(26)25-22)16-9-7-14(2)8-10-16/h4-11H,3,13H2,1-2H3,(H,24,25,26)
InChIKeyMPBOXDWGHYBOFO-UHFFFAOYSA-N
XLogP4.09
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

3-[(5-cyano-4-oxo-6-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic Acid
CID 135781005
3-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923074
3-[(5-cyano-4-cyclohexyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142914
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]ethyl benzoate
CID 135494071
methyl 4-[[4-[(2,6-difluorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 135797288
4-{[(5-Cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]methyl}benzoic acid
CID 135734203
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-methylbenzenecarboxylate
CID 135501748
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
Methyl 3-(((5-cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135816285
methyl 4-[[4-[(3,5-difluorophenyl)methyl]-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310622
Benzyl 2-((4-amino-5-(4-fluorobenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135705752
methyl 4-[[4-[(3,5-dimethylphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310598

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 135552477) is ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate is CCOC(=O)c1cccc(CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
The InChIKey is MPBOXDWGHYBOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-3-28-21(27)17-6-4-5-15(11-17)13-29-22-24-19(18(12-23)20(26)25-22)16-9-7-14(2)8-10-16/h4-11H,3,13H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate?
ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 405.48 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 135552477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).