5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione

C12H19N3O4S — CID 43614806

IUPAC5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNC2CCS(=O)(=O)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C12H19N3O4S/c1-14-8-9(11(16)15(2)12(14)17)7-13-10-3-5-20(18,19)6-4-10/h8,10,13H,3-7H2,1-2H3
InChIKeyXKTWJYVLIGTLPL-UHFFFAOYSA-N
MW301.37 g/mol
LogP-1.25
Rot. Bonds3

About 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione

5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 43614806) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID43614806
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNC2CCS(=O)(=O)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C12H19N3O4S/c1-14-8-9(11(16)15(2)12(14)17)7-13-10-3-5-20(18,19)6-4-10/h8,10,13H,3-7H2,1-2H3
InChIKeyXKTWJYVLIGTLPL-UHFFFAOYSA-N
XLogP-1.25
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 43614806) is 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(CNC2CCS(=O)(=O)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is XKTWJYVLIGTLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-14-8-9(11(16)15(2)12(14)17)7-13-10-3-5-20(18,19)6-4-10/h8,10,13H,3-7H2,1-2H3.
What are the key properties of 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 301.37 g/mol, XLogP of -1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,1-dioxothian-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 43614806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).