1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione

C18H23N6O4S+ — CID 75355021

IUPAC1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione
SMILESCN1C(=O)C(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)C=[N+](C)C1=O
InChIInChI=1S/C18H23N6O4S/c1-20-12-15(16(25)22(3)18(20)26)29(27,28)24-10-8-23(9-11-24)17-19-13-6-4-5-7-14(13)21(17)2/h4-7,12,15H,8-11H2,1-3H3/q+1
InChIKeyCQLANAONHQFVCD-UHFFFAOYSA-N
MW419.49 g/mol
LogP-0.30
Rot. Bonds3

About 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione

1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione (PubChem CID 75355021) has the molecular formula C18H23N6O4S+ and a molecular weight of 419.49 g/mol. Its IUPAC name is 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione
PubChem CID75355021
Molecular FormulaC18H23N6O4S+
Molecular Weight419.49 g/mol
Exact Mass419.15
IUPAC Name1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione
SMILESCN1C(=O)C(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)C=[N+](C)C1=O
InChIInChI=1S/C18H23N6O4S/c1-20-12-15(16(25)22(3)18(20)26)29(27,28)24-10-8-23(9-11-24)17-19-13-6-4-5-7-14(13)21(17)2/h4-7,12,15H,8-11H2,1-3H3/q+1
InChIKeyCQLANAONHQFVCD-UHFFFAOYSA-N
XLogP-0.30
TPSA98.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione (CID 75355021) is 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione is CN1C(=O)C(S(=O)(=O)N2CCN(c3nc4ccccc4n3C)CC2)C=[N+](C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione?
The InChIKey is CQLANAONHQFVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N6O4S/c1-20-12-15(16(25)22(3)18(20)26)29(27,28)24-10-8-23(9-11-24)17-19-13-6-4-5-7-14(13)21(17)2/h4-7,12,15H,8-11H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione?
1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione has a molecular weight of 419.49 g/mol, XLogP of -0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]sulfonyl-5H-pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 75355021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).