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

C20H15N3O3S — CID 135816285

IUPACmethyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C20H15N3O3S/c1-26-19(25)15-9-5-6-13(10-15)12-27-20-22-17(14-7-3-2-4-8-14)16(11-21)18(24)23-20/h2-10H,12H2,1H3,(H,22,23,24)
InChIKeyLPYLVGFGBYWOTJ-UHFFFAOYSA-N
MW377.43 g/mol
LogP3.39
Rot. Bonds5

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

methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135816285) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID135816285
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Namemethyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1
InChIInChI=1S/C20H15N3O3S/c1-26-19(25)15-9-5-6-13(10-15)12-27-20-22-17(14-7-3-2-4-8-14)16(11-21)18(24)23-20/h2-10H,12H2,1H3,(H,22,23,24)
InChIKeyLPYLVGFGBYWOTJ-UHFFFAOYSA-N
XLogP3.39
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 53.39
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-bromo-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142880
3-[(5-chloro-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142882
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
3-[(5-cyano-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 137142911
Ethyl 3-({[5-cyano-4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}methyl)benzoate
CID 135552477
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 135816285) is methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1.
What is the InChIKey of methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is LPYLVGFGBYWOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-26-19(25)15-9-5-6-13(10-15)12-27-20-22-17(14-7-3-2-4-8-14)16(11-21)18(24)23-20/h2-10H,12H2,1H3,(H,22,23,24).
What are the key properties of methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 377.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135816285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).