[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde

C7H14N6O4 — CID 70584299

IUPAC[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde
SMILESC=O.OCNc1nc(NCO)nc(NCO)n1
InChIInChI=1S/C6H12N6O3.CH2O/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15;1-2/h13-15H,1-3H2,(H3,7,8,9,10,11,12);1H2
InChIKeyLRRQIRAXZWZPNB-UHFFFAOYSA-N
MW246.23 g/mol
LogP-2.23
Rot. Bonds6

About [[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde

[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde (PubChem CID 70584299) has the molecular formula C7H14N6O4 and a molecular weight of 246.23 g/mol. Its IUPAC name is [[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde.

Molecular Properties

Compound Name[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde
PubChem CID70584299
Molecular FormulaC7H14N6O4
Molecular Weight246.23 g/mol
Exact Mass246.11
IUPAC Name[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde
SMILESC=O.OCNc1nc(NCO)nc(NCO)n1
InChIInChI=1S/C6H12N6O3.CH2O/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15;1-2/h13-15H,1-3H2,(H3,7,8,9,10,11,12);1H2
InChIKeyLRRQIRAXZWZPNB-UHFFFAOYSA-N
XLogP-2.23
TPSA152.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.23
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde?
The IUPAC name of [[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde (CID 70584299) is [[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde.
What is the SMILES notation for [[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde?
The canonical SMILES for [[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde is C=O.OCNc1nc(NCO)nc(NCO)n1.
What is the InChIKey of [[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde?
The InChIKey is LRRQIRAXZWZPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O3.CH2O/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15;1-2/h13-15H,1-3H2,(H3,7,8,9,10,11,12);1H2.
What are the key properties of [[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde?
[[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde has a molecular weight of 246.23 g/mol, XLogP of -2.23, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis(hydroxymethylamino)-1,3,5-triazin-2-yl]amino]methanol;formaldehyde is sourced from PubChem (CID 70584299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).