1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione

C12H19N3O4S — CID 7196400

IUPAC1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione
SMILESC[C@H]1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1
InChIInChI=1S/C12H19N3O4S/c1-9-5-4-6-15(7-9)20(18,19)10-8-13(2)12(17)14(3)11(10)16/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyRMLUDGRIIXDUEI-VIFPVBQESA-N
MW301.37 g/mol
LogP-0.50
Rot. Bonds2

About 1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione

1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione (PubChem CID 7196400) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione
PubChem CID7196400
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione
SMILESC[C@H]1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1
InChIInChI=1S/C12H19N3O4S/c1-9-5-4-6-15(7-9)20(18,19)10-8-13(2)12(17)14(3)11(10)16/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyRMLUDGRIIXDUEI-VIFPVBQESA-N
XLogP-0.50
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione (CID 7196400) is 1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione is C[C@H]1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1.
What is the InChIKey of 1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione?
The InChIKey is RMLUDGRIIXDUEI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9-5-4-6-15(7-9)20(18,19)10-8-13(2)12(17)14(3)11(10)16/h8-9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of 1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione?
1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione has a molecular weight of 301.37 g/mol, XLogP of -0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonylpyrimidine-2,4-dione is sourced from PubChem (CID 7196400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).