2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid

C9H10N6O6S2 — CID 89224120

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
SMILESNc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C9H10N6O6S2/c10-7-13-8(11)15-9(14-7)12-5-3-4(22(16,17)18)1-2-6(5)23(19,20)21/h1-3H,(H,16,17,18)(H,19,20,21)(H5,10,11,12,13,14,15)
InChIKeyVWZJLAOHPOOWLP-UHFFFAOYSA-N
MW362.35 g/mol
LogP-0.73
Rot. Bonds4

About 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid

2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid (PubChem CID 89224120) has the molecular formula C9H10N6O6S2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
PubChem CID89224120
Molecular FormulaC9H10N6O6S2
Molecular Weight362.35 g/mol
Exact Mass362.01
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
SMILESNc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C9H10N6O6S2/c10-7-13-8(11)15-9(14-7)12-5-3-4(22(16,17)18)1-2-6(5)23(19,20)21/h1-3H,(H,16,17,18)(H,19,20,21)(H5,10,11,12,13,14,15)
InChIKeyVWZJLAOHPOOWLP-UHFFFAOYSA-N
XLogP-0.73
TPSA211.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid
CID 89318529
2-amino-4-(2,5-disulfoanilino)-6-[[3-(sulfinatoamino)cyclohexyl]amino]-1,3,5-triazine
CID 90227521
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 143554176
2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 118052310
2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 147563002
2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 23532450
2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 11970962
2-(methanesulfonamido)benzene-1,4-disulfonic acid
CID 89385930
2-[[4-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 87287215
2-[[4-(dimethylamino)-6-[[2-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 90227410
2-[(7-amino-5-methylidene-1,3-diazepin-4-yl)amino]benzene-1,4-disulfonic acid
CID 90429812
2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 89260193

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid (CID 89224120) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid is Nc1nc(N)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid?
The InChIKey is VWZJLAOHPOOWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O6S2/c10-7-13-8(11)15-9(14-7)12-5-3-4(22(16,17)18)1-2-6(5)23(19,20)21/h1-3H,(H,16,17,18)(H,19,20,21)(H5,10,11,12,13,14,15).
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid?
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid has a molecular weight of 362.35 g/mol, XLogP of -0.73, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 89224120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).