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

C12H16N6O6S2 — CID 143554176

IUPAC2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCc1nc(NCCN)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C12H16N6O6S2/c1-7-15-11(14-5-4-13)18-12(16-7)17-9-6-8(25(19,20)21)2-3-10(9)26(22,23)24/h2-3,6H,4-5,13H2,1H3,(H,19,20,21)(H,22,23,24)(H2,14,15,16,17,18)
InChIKeyKCVNBWNZGRXQMV-UHFFFAOYSA-N
MW404.43 g/mol
LogP-0.21
Rot. Bonds7

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

2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (PubChem CID 143554176) has the molecular formula C12H16N6O6S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
PubChem CID143554176
Molecular FormulaC12H16N6O6S2
Molecular Weight404.43 g/mol
Exact Mass404.06
IUPAC Name2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
SMILESCc1nc(NCCN)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
InChIInChI=1S/C12H16N6O6S2/c1-7-15-11(14-5-4-13)18-12(16-7)17-9-6-8(25(19,20)21)2-3-10(9)26(22,23)24/h2-3,6H,4-5,13H2,1H3,(H,19,20,21)(H,22,23,24)(H2,14,15,16,17,18)
InChIKeyKCVNBWNZGRXQMV-UHFFFAOYSA-N
XLogP-0.21
TPSA197.49 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

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-(2-aminoethylamino)-6-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 87287215
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
6-[[4-(2-aminoethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-8-methylnaphthalene-2-sulfonic acid;ethane
CID 143554824
2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 147563002
2-[[4-(dimethylamino)-6-[2-(sulfinoamino)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 89260193
2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 118052310
2-(methanesulfonamido)benzene-1,4-disulfonic acid
CID 89385930
3-[[4-(2-aminoethylamino)-6-(1H-1,2,4-triazol-5-ylsulfanyl)-1,3,5-triazin-2-yl]amino]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59787573
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid
CID 89318529
2-[[4-(2-ethylpiperidin-1-yl)-6-(methylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 89007167
2-[[4-(2-aminoethylamino)-6-[5-sulfo-2-(trioxidanylsulfanyl)anilino]-1,3,5-triazin-2-yl]-(1-hydroperoxyethenyl)amino]acetic acid
CID 59787568

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid (CID 143554176) is 2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is Cc1nc(NCCN)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1.
What is the InChIKey of 2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
The InChIKey is KCVNBWNZGRXQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O6S2/c1-7-15-11(14-5-4-13)18-12(16-7)17-9-6-8(25(19,20)21)2-3-10(9)26(22,23)24/h2-3,6H,4-5,13H2,1H3,(H,19,20,21)(H,22,23,24)(H2,14,15,16,17,18).
What are the key properties of 2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid?
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid has a molecular weight of 404.43 g/mol, XLogP of -0.21, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid is sourced from PubChem (CID 143554176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).