3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid

C15H21N4O3S+ — CID 87925579

IUPAC3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1-[n+]1c(C)nc(N)c(N)c1C
InChIInChI=1S/C15H20N4O3S/c1-7-6-8(2)14(23(20,21)22)9(3)13(7)19-10(4)12(16)15(17)18-11(19)5/h6,17H,16H2,1-5H3,(H,20,21,22)/p+1
InChIKeyGMBDDPHXCYWYMK-UHFFFAOYSA-O
MW337.43 g/mol
LogP1.31
Rot. Bonds2

About 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid

3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid (PubChem CID 87925579) has the molecular formula C15H21N4O3S+ and a molecular weight of 337.43 g/mol. Its IUPAC name is 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid
PubChem CID87925579
Molecular FormulaC15H21N4O3S+
Molecular Weight337.43 g/mol
Exact Mass337.13
IUPAC Name3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(C)c1-[n+]1c(C)nc(N)c(N)c1C
InChIInChI=1S/C15H20N4O3S/c1-7-6-8(2)14(23(20,21)22)9(3)13(7)19-10(4)12(16)15(17)18-11(19)5/h6,17H,16H2,1-5H3,(H,20,21,22)/p+1
InChIKeyGMBDDPHXCYWYMK-UHFFFAOYSA-O
XLogP1.31
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid 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 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid (CID 87925579) is 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(C)c1-[n+]1c(C)nc(N)c(N)c1C.
What is the InChIKey of 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is GMBDDPHXCYWYMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N4O3S/c1-7-6-8(2)14(23(20,21)22)9(3)13(7)19-10(4)12(16)15(17)18-11(19)5/h6,17H,16H2,1-5H3,(H,20,21,22)/p+1.
What are the key properties of 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid?
3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 337.43 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diamino-2,6-dimethylpyrimidin-1-ium-1-yl)-2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 87925579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).