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

C12H19N3O4S — CID 79374696

IUPAC3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O4S/c1-9-7-11(16)15(12(14-9)19-2)5-4-13-10-3-6-20(17,18)8-10/h7,10,13H,3-6,8H2,1-2H3
InChIKeyWHUYUFUEHKZZEL-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.66
Rot. Bonds5

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

3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79374696) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79374696
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CCNC1CCS(=O)(=O)C1
InChIInChI=1S/C12H19N3O4S/c1-9-7-11(16)15(12(14-9)19-2)5-4-13-10-3-6-20(17,18)8-10/h7,10,13H,3-6,8H2,1-2H3
InChIKeyWHUYUFUEHKZZEL-UHFFFAOYSA-N
XLogP-0.66
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one (CID 79374696) is 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1CCNC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is WHUYUFUEHKZZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9-7-11(16)15(12(14-9)19-2)5-4-13-10-3-6-20(17,18)8-10/h7,10,13H,3-6,8H2,1-2H3.
What are the key properties of 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one?
3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 301.37 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79374696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).