1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione

C11H19N4O4S+ — CID 7196328

IUPAC1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2CC[NH+](C)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C11H18N4O4S/c1-12-4-6-15(7-5-12)20(18,19)9-8-13(2)11(17)14(3)10(9)16/h8H,4-7H2,1-3H3/p+1
InChIKeyUQRZYQCPROUHSL-UHFFFAOYSA-O
MW303.36 g/mol
LogP-3.40
Rot. Bonds2

About 1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione

1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione (PubChem CID 7196328) has the molecular formula C11H19N4O4S+ and a molecular weight of 303.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione
PubChem CID7196328
Molecular FormulaC11H19N4O4S+
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione
SMILESCn1cc(S(=O)(=O)N2CC[NH+](C)CC2)c(=O)n(C)c1=O
InChIInChI=1S/C11H18N4O4S/c1-12-4-6-15(7-5-12)20(18,19)9-8-13(2)11(17)14(3)10(9)16/h8H,4-7H2,1-3H3/p+1
InChIKeyUQRZYQCPROUHSL-UHFFFAOYSA-O
XLogP-3.40
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-3.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione (CID 7196328) is 1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione is Cn1cc(S(=O)(=O)N2CC[NH+](C)CC2)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione?
The InChIKey is UQRZYQCPROUHSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N4O4S/c1-12-4-6-15(7-5-12)20(18,19)9-8-13(2)11(17)14(3)10(9)16/h8H,4-7H2,1-3H3/p+1.
What are the key properties of 1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione?
1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione has a molecular weight of 303.36 g/mol, XLogP of -3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyrimidine-2,4-dione is sourced from PubChem (CID 7196328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).