3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one

C12H19N3O3S — CID 63794559

IUPAC3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCNC2CCS(=O)(=O)C2)c(C)n1
InChIInChI=1S/C12H19N3O3S/c1-9-7-12(16)15(10(2)14-9)5-4-13-11-3-6-19(17,18)8-11/h7,11,13H,3-6,8H2,1-2H3
InChIKeyMLBXZNAFMWAQCA-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.36
Rot. Bonds4

About 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one

3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 63794559) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one
PubChem CID63794559
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(CCNC2CCS(=O)(=O)C2)c(C)n1
InChIInChI=1S/C12H19N3O3S/c1-9-7-12(16)15(10(2)14-9)5-4-13-11-3-6-19(17,18)8-11/h7,11,13H,3-6,8H2,1-2H3
InChIKeyMLBXZNAFMWAQCA-UHFFFAOYSA-N
XLogP-0.36
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one (CID 63794559) is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(CCNC2CCS(=O)(=O)C2)c(C)n1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is MLBXZNAFMWAQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-9-7-12(16)15(10(2)14-9)5-4-13-11-3-6-19(17,18)8-11/h7,11,13H,3-6,8H2,1-2H3.
What are the key properties of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one?
3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 285.37 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 63794559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).