2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine

C12H19N3O2S — CID 113289879

IUPAC2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
SMILESCc1nc(C2CCS(=O)(=O)C2)nc(C)c1CCN
InChIInChI=1S/C12H19N3O2S/c1-8-11(3-5-13)9(2)15-12(14-8)10-4-6-18(16,17)7-10/h10H,3-7,13H2,1-2H3
InChIKeySOXFFZAMTMOQGM-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.50
Rot. Bonds3

About 2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine

2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine (PubChem CID 113289879) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
PubChem CID113289879
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
SMILESCc1nc(C2CCS(=O)(=O)C2)nc(C)c1CCN
InChIInChI=1S/C12H19N3O2S/c1-8-11(3-5-13)9(2)15-12(14-8)10-4-6-18(16,17)7-10/h10H,3-7,13H2,1-2H3
InChIKeySOXFFZAMTMOQGM-UHFFFAOYSA-N
XLogP0.50
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 115337078
N-[2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethyl]cyclopropanamine
CID 115337427
methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate
CID 116647503
2-(1,1-dioxothiolan-3-yl)-5-iodo-6-propylpyrimidin-4-amine
CID 113289855
3-[3-(1,1-dioxothiolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 115337453
5-bromo-2-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylpyrimidin-4-amine
CID 115337254
3-(4-chloro-5-iodo-6-propylpyrimidin-2-yl)thiolane 1,1-dioxide
CID 115336183
[5-(1,1-dioxothiolan-3-yl)-3-methyl-1,2-oxazol-4-yl]methanamine
CID 105488145
[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 115337336
2-(1,1-dioxothiolan-3-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 113289859
3-[2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-imidazol-4-yl]propan-1-amine
CID 115048088
2-[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 64904173

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine?
The IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine (CID 113289879) is 2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine.
What is the SMILES notation for 2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine?
The canonical SMILES for 2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine is Cc1nc(C2CCS(=O)(=O)C2)nc(C)c1CCN.
What is the InChIKey of 2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine?
The InChIKey is SOXFFZAMTMOQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-11(3-5-13)9(2)15-12(14-8)10-4-6-18(16,17)7-10/h10H,3-7,13H2,1-2H3.
What are the key properties of 2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine?
2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine has a molecular weight of 269.37 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothiolan-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine is sourced from PubChem (CID 113289879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).