1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione

C11H19N4O4S+ — CID 78459516

IUPAC1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione
SMILESCN1CCN(S(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C11H19N4O4S/c1-12-4-6-15(7-5-12)20(18,19)9-8-13(2)11(17)14(3)10(9)16/h8-9H,4-7H2,1-3H3/q+1
InChIKeyQECFCHVZTZQTMP-UHFFFAOYSA-N
MW303.36 g/mol
LogP-1.76
Rot. Bonds2

About 1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione

1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione (PubChem CID 78459516) has the molecular formula C11H19N4O4S+ and a molecular weight of 303.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione
PubChem CID78459516
Molecular FormulaC11H19N4O4S+
Molecular Weight303.36 g/mol
Exact Mass303.11
IUPAC Name1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione
SMILESCN1CCN(S(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)CC1
InChIInChI=1S/C11H19N4O4S/c1-12-4-6-15(7-5-12)20(18,19)9-8-13(2)11(17)14(3)10(9)16/h8-9H,4-7H2,1-3H3/q+1
InChIKeyQECFCHVZTZQTMP-UHFFFAOYSA-N
XLogP-1.76
TPSA81.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-1.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione (CID 78459516) is 1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione is CN1CCN(S(=O)(=O)C2C=[N+](C)C(=O)N(C)C2=O)CC1.
What is the InChIKey of 1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione?
The InChIKey is QECFCHVZTZQTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N4O4S/c1-12-4-6-15(7-5-12)20(18,19)9-8-13(2)11(17)14(3)10(9)16/h8-9H,4-7H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione?
1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione has a molecular weight of 303.36 g/mol, XLogP of -1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 78459516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).