2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one

C13H14N2O2S — CID 136684265

IUPAC2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C13H14N2O2S/c1-17-8-11-7-12(16)15-13(14-11)18-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,14,15,16)
InChIKeyYBXVQRBKLKDRHW-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.21
Rot. Bonds5

About 2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one

2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136684265) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID136684265
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C13H14N2O2S/c1-17-8-11-7-12(16)15-13(14-11)18-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,14,15,16)
InChIKeyYBXVQRBKLKDRHW-UHFFFAOYSA-N
XLogP2.21
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 136684378
4-(methoxymethyl)-2-(naphthalen-1-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 136684286
2-[(3-methoxyphenyl)methylsulfanyl]-4-(phenylsulfanylmethyl)-1H-pyrimidin-6-one
CID 136687143
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687174
2-benzylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135403625
methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
CID 135952622
propyl 4-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoate
CID 136687493
4-ethyl-2-[(3-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135561627
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660
N-(2-acetylphenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136684396
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide
CID 136615683

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 136684265) is 2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1cc(=O)[nH]c(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is YBXVQRBKLKDRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-17-8-11-7-12(16)15-13(14-11)18-9-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,14,15,16).
What are the key properties of 2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 262.33 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136684265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).