N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide

C6H12N6O4 — CID 163157056

IUPACN-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide
SMILESCNc1nc(C[NH+]([O-])O)nc(C[NH+]([O-])O)n1
InChIInChI=1S/C6H12N6O4/c1-7-6-9-4(2-11(13)14)8-5(10-6)3-12(15)16/h11-13,15H,2-3H2,1H3,(H,7,8,9,10)
InChIKeyPNRAJTCWMZAUJE-UHFFFAOYSA-N
MW232.20 g/mol
LogP-3.54
Rot. Bonds5

About N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide

N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide (PubChem CID 163157056) has the molecular formula C6H12N6O4 and a molecular weight of 232.20 g/mol. Its IUPAC name is N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide.

Molecular Properties

Compound NameN-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide
PubChem CID163157056
Molecular FormulaC6H12N6O4
Molecular Weight232.20 g/mol
Exact Mass232.09
IUPAC NameN-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide
SMILESCNc1nc(C[NH+]([O-])O)nc(C[NH+]([O-])O)n1
InChIInChI=1S/C6H12N6O4/c1-7-6-9-4(2-11(13)14)8-5(10-6)3-12(15)16/h11-13,15H,2-3H2,1H3,(H,7,8,9,10)
InChIKeyPNRAJTCWMZAUJE-UHFFFAOYSA-N
XLogP-3.54
TPSA146.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 5-3.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-Bis(methylamino)-6-tri-nitromethyl-1,3,5-triazine
CID 12064090
Water 2-methoxy-4-amino-6-dinitromethyl-1,3,5-triazine
CID 129744777
2-Methoxy-4-(2'-aminoethyl-amino)-6-dinitromethyl-1,3,5-triazine
CID 129762562
2-Amino-4,6-bis{nitromethyl}-1,3,5-triazine
CID 71671860
N-[4-(ethylamino)-6-methyl-1,3,5-triazin-2-yl]hydroxylamine
CID 20648287
N-[4-methyl-6-(methylamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 54348830
N-ethyl-N-[4-[ethyl(hydroxy)amino]-6-[(methoxyamino)methyl]-1,3,5-triazin-2-yl]hydroxylamine
CID 58151858
N-[[4,6-bis(methoxymethylamino)-1,3,5-triazin-2-yl]methyl]-N-methylhydroxylamine
CID 118097764
4,6-bis(aminomethyl)-N-methyl-1,3,5-triazin-2-amine
CID 118343887
4-(Ethylaminomethyl)-6-methyl-1,3,5-triazin-2-amine
CID 144587313
CID 5299850
CID 5299850
1-(4,6-dimethyl-1,3,5-triazin-2-yl)-N-methylmethanamine
CID 82467821

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide?
The IUPAC name of N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide (CID 163157056) is N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide.
What is the SMILES notation for N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide?
The canonical SMILES for N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide is CNc1nc(C[NH+]([O-])O)nc(C[NH+]([O-])O)n1.
What is the InChIKey of N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide?
The InChIKey is PNRAJTCWMZAUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O4/c1-7-6-9-4(2-11(13)14)8-5(10-6)3-12(15)16/h11-13,15H,2-3H2,1H3,(H,7,8,9,10).
What are the key properties of N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide?
N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide has a molecular weight of 232.20 g/mol, XLogP of -3.54, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-[4-[[hydroxy(oxido)azaniumyl]methyl]-6-(methylamino)-1,3,5-triazin-2-yl]methanamine oxide is sourced from PubChem (CID 163157056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).