[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane

C10H14Cl6N6O — CID 88519304

IUPAC[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane
SMILESClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.Nc1nc(N)nc(NCO)n1
InChIInChI=1S/C6H6Cl6.C4H8N6O/c7-1-2(8)4(10)6(12)5(11)3(1)9;5-2-8-3(6)10-4(9-2)7-1-11/h1-6H;11H,1H2,(H5,5,6,7,8,9,10)
InChIKeyGTNHXRFSQSXCET-UHFFFAOYSA-N
MW446.98 g/mol
LogP2.04
Rot. Bonds2

About [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane

[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane (PubChem CID 88519304) has the molecular formula C10H14Cl6N6O and a molecular weight of 446.98 g/mol. Its IUPAC name is [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane.

Molecular Properties

Compound Name[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane
PubChem CID88519304
Molecular FormulaC10H14Cl6N6O
Molecular Weight446.98 g/mol
Exact Mass443.94
IUPAC Name[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane
SMILESClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.Nc1nc(N)nc(NCO)n1
InChIInChI=1S/C6H6Cl6.C4H8N6O/c7-1-2(8)4(10)6(12)5(11)3(1)9;5-2-8-3(6)10-4(9-2)7-1-11/h1-6H;11H,1H2,(H5,5,6,7,8,9,10)
InChIKeyGTNHXRFSQSXCET-UHFFFAOYSA-N
XLogP2.04
TPSA122.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane?
The IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane (CID 88519304) is [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane.
What is the SMILES notation for [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane?
The canonical SMILES for [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane is ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl.Nc1nc(N)nc(NCO)n1.
What is the InChIKey of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane?
The InChIKey is GTNHXRFSQSXCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl6.C4H8N6O/c7-1-2(8)4(10)6(12)5(11)3(1)9;5-2-8-3(6)10-4(9-2)7-1-11/h1-6H;11H,1H2,(H5,5,6,7,8,9,10).
What are the key properties of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane?
[(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane has a molecular weight of 446.98 g/mol, XLogP of 2.04, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-diamino-1,3,5-triazin-2-yl)amino]methanol;1,2,3,4,5,6-hexachlorocyclohexane is sourced from PubChem (CID 88519304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).