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

C14H14N2O3S — CID 135468294

IUPACmethyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H14N2O3S/c1-9-7-12(17)16-14(15-9)20-8-10-3-5-11(6-4-10)13(18)19-2/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeyGADOIUXVHFMLME-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.16
Rot. Bonds4

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

methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (PubChem CID 135468294) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
PubChem CID135468294
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Namemethyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc(C)cc(=O)[nH]2)cc1
InChIInChI=1S/C14H14N2O3S/c1-9-7-12(17)16-14(15-9)20-8-10-3-5-11(6-4-10)13(18)19-2/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeyGADOIUXVHFMLME-UHFFFAOYSA-N
XLogP2.16
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

benzyl 2-[(4-oxo-6-propyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135449278
Ethyl 4-((2-imino-4-oxothiazolidin-5-yl)methyl)benzoate
CID 4546712
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-Hydroxy-6-methylpyrimidin-2-yl)sulfanyl](phenyl)acetic acid
CID 135427701
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl 3-methylbenzenecarboxylate
CID 135501748
2-[4-Methyl-2-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinyl]ethyl benzenecarboxylate
CID 135501754
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid methyl ester
CID 135546884
methyl 4-[[4-[(3,5-difluorophenyl)methyl]-5-iodo-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136310622
Methyl 4-(4,5-dihydro-1,3-thiazol-2-ylcarbamoyl)benzoate
CID 22474624
Methyl 4-(((4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio)methyl)benzoate
CID 135438731
4-[[(4-Oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)thio]methyl]benzoic acid
CID 135857080

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate (CID 135468294) is methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc(C)cc(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
The InChIKey is GADOIUXVHFMLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-9-7-12(17)16-14(15-9)20-8-10-3-5-11(6-4-10)13(18)19-2/h3-7H,8H2,1-2H3,(H,15,16,17).
What are the key properties of methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate?
methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate has a molecular weight of 290.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 135468294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).