2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C11H16N2O3S — CID 146025468

IUPAC2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC2COC(C)(C)O2)n1
InChIInChI=1S/C11H16N2O3S/c1-7-4-9(14)13-10(12-7)17-6-8-5-15-11(2,3)16-8/h4,8H,5-6H2,1-3H3,(H,12,13,14)
InChIKeyHTLJUBNZYXKYDR-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.32
Rot. Bonds3

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 146025468) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID146025468
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC2COC(C)(C)O2)n1
InChIInChI=1S/C11H16N2O3S/c1-7-4-9(14)13-10(12-7)17-6-8-5-15-11(2,3)16-8/h4,8H,5-6H2,1-3H3,(H,12,13,14)
InChIKeyHTLJUBNZYXKYDR-UHFFFAOYSA-N
XLogP1.32
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135410546
4-methyl-2-[(4-methyl-1H-pyrazol-5-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 139472125
1-[2-[5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione
CID 146025477
2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136913797
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-6-methylpyridine-4-carbonitrile
CID 107389733
2-[(2,3-dimethyl-4H-pyrimidin-6-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 139472196
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
(1S)-1-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]phenyl]ethanol
CID 70485072
2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135537400
4-methyl-2-(3-phenylprop-2-enylsulfanyl)-1H-pyrimidin-6-one
CID 135495034
2-(5-acetylfuran-2-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136907981
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135421456

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 146025468) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC2COC(C)(C)O2)n1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HTLJUBNZYXKYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7-4-9(14)13-10(12-7)17-6-8-5-15-11(2,3)16-8/h4,8H,5-6H2,1-3H3,(H,12,13,14).
What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 256.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 146025468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).