2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one

C13H22N2O2S — CID 136967848

IUPAC2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(C)(O)C(C)C)n1
InChIInChI=1S/C13H22N2O2S/c1-5-6-10-7-11(16)15-12(14-10)18-8-13(4,17)9(2)3/h7,9,17H,5-6,8H2,1-4H3,(H,14,15,16)
InChIKeyJPJKXKGXHGMIOD-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.22
Rot. Bonds6

About 2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one

2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 136967848) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID136967848
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(C)(O)C(C)C)n1
InChIInChI=1S/C13H22N2O2S/c1-5-6-10-7-11(16)15-12(14-10)18-8-13(4,17)9(2)3/h7,9,17H,5-6,8H2,1-4H3,(H,14,15,16)
InChIKeyJPJKXKGXHGMIOD-UHFFFAOYSA-N
XLogP2.22
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 135534264
(2S)-N-carbamoyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135720220
2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685058
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 135767375
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135574661
[3-methyl-3-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butan-2-yl] 2-methylprop-2-enoate
CID 170142696
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 135524967
(2S)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 135987826
2-(1,2-oxazol-3-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135998670
2-[2-(4-tert-butylphenoxy)ethylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685035

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 136967848) is 2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(C)(O)C(C)C)n1.
What is the InChIKey of 2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is JPJKXKGXHGMIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-5-6-10-7-11(16)15-12(14-10)18-8-13(4,17)9(2)3/h7,9,17H,5-6,8H2,1-4H3,(H,14,15,16).
What are the key properties of 2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 270.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2,3-dimethylbutyl)sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136967848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).