4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one

C15H18N2O4S2 — CID 135485215

IUPAC4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(SCCS(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C15H18N2O4S2/c1-11-3-5-13(6-4-11)23(19,20)8-7-22-15-16-12(10-21-2)9-14(18)17-15/h3-6,9H,7-8,10H2,1-2H3,(H,16,17,18)
InChIKeyFXCCZVZTAILYEQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.79
Rot. Bonds7

About 4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one

4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135485215) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135485215
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(SCCS(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C15H18N2O4S2/c1-11-3-5-13(6-4-11)23(19,20)8-7-22-15-16-12(10-21-2)9-14(18)17-15/h3-6,9H,7-8,10H2,1-2H3,(H,16,17,18)
InChIKeyFXCCZVZTAILYEQ-UHFFFAOYSA-N
XLogP1.79
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one (CID 135485215) is 4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(SCCS(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of 4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is FXCCZVZTAILYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-11-3-5-13(6-4-11)23(19,20)8-7-22-15-16-12(10-21-2)9-14(18)17-15/h3-6,9H,7-8,10H2,1-2H3,(H,16,17,18).
What are the key properties of 4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one?
4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 354.45 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-[2-(4-methylphenyl)sulfonylethylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135485215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).