[2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

C6H11N6O4S+ — CID 20572191

IUPAC[2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESNc1nc(NC2CC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C6H10N6O4S/c7-4-10-6(9-3-1-2-3)11-5(8)12(4)16-17(13,14)15/h3H,1-2H2,(H5,7,8,9,10,11,13,14,15)/p+1
InChIKeyWNAIOBXDQOLJOX-UHFFFAOYSA-O
MW263.26 g/mol
LogP-2.27
Rot. Bonds4

About [2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate

[2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (PubChem CID 20572191) has the molecular formula C6H11N6O4S+ and a molecular weight of 263.26 g/mol. Its IUPAC name is [2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
PubChem CID20572191
Molecular FormulaC6H11N6O4S+
Molecular Weight263.26 g/mol
Exact Mass263.06
IUPAC Name[2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate
SMILESNc1nc(NC2CC2)nc(N)[n+]1OS(=O)(=O)O
InChIInChI=1S/C6H10N6O4S/c7-4-10-6(9-3-1-2-3)11-5(8)12(4)16-17(13,14)15/h3H,1-2H2,(H5,7,8,9,10,11,13,14,15)/p+1
InChIKeyWNAIOBXDQOLJOX-UHFFFAOYSA-O
XLogP-2.27
TPSA157.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 5-2.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N-cyclopropyl-1,3,5-triazine-2,4,6-triamine;dihydrochloride
CID 23338975
[2,6-diamino-4-(2,5-dihydropyrrol-1-yl)pyrimidin-1-ium-1-yl] hydrogen sulfate hydroxide
CID 20572182
6-chloro-2-N-cyclopropyl-5-methylsulfonylpyrimidine-2,4-diamine
CID 134097452
2-N-cyclopropyl-1,3,5-triazine-2,4,6-triamine;6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
CID 175422800
2-N-cyclopropyl-6-propan-2-yloxy-1,3,5-triazine-2,4-diamine
CID 80765120
2-N-(1,1-dioxothian-4-yl)-6-methoxy-1,3,5-triazine-2,4-diamine
CID 80789130
4-[4-(cyclopropylamino)-6-methoxy-1,3,5-triazin-2-yl]benzamide
CID 117092347
N-cyclooctyl-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 62859800
4,6-diamino-2-(cyclopropylamino)pyrimidine-5-carbonitrile
CID 3081364
N-cyclohexyl-4,6-dimethoxy-1,3,5-triazin-2-amine
CID 15184090
methyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]cyclohexane-1-carboxylate
CID 112689982
4,6-dichloro-N-cyclopropyl-1,3,5-triazin-2-amine
CID 22254066

Frequently Asked Questions

What is the IUPAC name of [2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The IUPAC name of [2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate (CID 20572191) is [2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate.
What is the SMILES notation for [2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The canonical SMILES for [2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is Nc1nc(NC2CC2)nc(N)[n+]1OS(=O)(=O)O.
What is the InChIKey of [2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
The InChIKey is WNAIOBXDQOLJOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H10N6O4S/c7-4-10-6(9-3-1-2-3)11-5(8)12(4)16-17(13,14)15/h3H,1-2H2,(H5,7,8,9,10,11,13,14,15)/p+1.
What are the key properties of [2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate?
[2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate has a molecular weight of 263.26 g/mol, XLogP of -2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-diamino-4-(cyclopropylamino)-1,3,5-triazin-1-ium-1-yl] hydrogen sulfate is sourced from PubChem (CID 20572191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).