4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one

C15H18N2OS — CID 135402792

IUPAC4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C15H18N2OS/c1-3-11(2)19-15-16-13(10-14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,18)
InChIKeyDSZOLDGBBSSPTE-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.25
Rot. Bonds5

About 4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one

4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135402792) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
PubChem CID135402792
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C15H18N2OS/c1-3-11(2)19-15-16-13(10-14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,18)
InChIKeyDSZOLDGBBSSPTE-UHFFFAOYSA-N
XLogP3.25
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butan-2-ylsulfanyl-4-[(2,6-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402750
4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402793
4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one
CID 135511185
5-benzyl-2-butan-2-ylsulfanyl-4-propan-2-yl-1H-imidazole
CID 11066132
4-benzyl-2-(4-hydroxybutylsulfanyl)-1H-pyrimidin-6-one
CID 135471539
4-benzyl-2-methoxy-1H-pyrimidin-6-one
CID 135483738
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 135561548
2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687174
benzyl 2-[[6-oxo-4-(phenylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanoate
CID 136687112
2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-N-butan-2-ylacetamide
CID 136615660
(2R)-N-(benzylcarbamoyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135901443
(2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135557445

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one (CID 135402792) is 4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is DSZOLDGBBSSPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-3-11(2)19-15-16-13(10-14(18)17-15)9-12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,16,17,18).
What are the key properties of 4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one?
4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 274.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).