4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one

C16H20N2OS — CID 135402793

IUPAC4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C16H20N2OS/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)
InChIKeyLGGCVBYRHZRRGU-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.56
Rot. Bonds5

About 4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one

4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135402793) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135402793
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C16H20N2OS/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19)
InChIKeyLGGCVBYRHZRRGU-UHFFFAOYSA-N
XLogP3.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-2-butan-2-ylsulfanyl-5-propyl-1H-pyrimidin-6-one
CID 135511185
4-benzyl-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135402792
5-benzyl-2-butan-2-ylsulfanyl-4-propan-2-yl-1H-imidazole
CID 11066132
6-butan-2-ylsulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135468804
ethyl 2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 136687859
5-benzyl-4-hydroxy-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 801753
4-benzyl-2-(2,2-diethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135483794
4-benzyl-2-(2,2-dimethoxyethylsulfanyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 135461833
2-cyclopentylsulfanyl-5-methyl-4-(2-phenylethyl)-1H-pyrimidin-6-one
CID 135499672
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
6-benzyl-3-propylsulfanyl-4H-1,2,4-triazin-5-one
CID 135656487
(2S)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 7250744

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135402793) is 4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccccc2)c(C)c(=O)[nH]1.
What is the InChIKey of 4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is LGGCVBYRHZRRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-4-11(2)20-16-17-14(12(3)15(19)18-16)10-13-8-6-5-7-9-13/h5-9,11H,4,10H2,1-3H3,(H,17,18,19).
What are the key properties of 4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one?
4-benzyl-2-butan-2-ylsulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 288.42 g/mol, XLogP of 3.56, 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-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).