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

C23H46N6O2 — CID 158284929

IUPAC[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
SMILESCCCCCCCCCCCCCCCCCCNc1nc(NCO)nc(NCO)n1
InChIInChI=1S/C23H46N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-27-22(25-19-30)29-23(28-21)26-20-31/h30-31H,2-20H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyGKQWDAXSOVPFCM-UHFFFAOYSA-N
MW438.66 g/mol
LogP5.27
Rot. Bonds22

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

[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol (PubChem CID 158284929) has the molecular formula C23H46N6O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is [[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol.

Molecular Properties

Compound Name[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
PubChem CID158284929
Molecular FormulaC23H46N6O2
Molecular Weight438.66 g/mol
Exact Mass438.37
IUPAC Name[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
SMILESCCCCCCCCCCCCCCCCCCNc1nc(NCO)nc(NCO)n1
InChIInChI=1S/C23H46N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-27-22(25-19-30)29-23(28-21)26-20-31/h30-31H,2-20H2,1H3,(H3,24,25,26,27,28,29)
InChIKeyGKQWDAXSOVPFCM-UHFFFAOYSA-N
XLogP5.27
TPSA115.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 55.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
5-[[4,6-bis(5-hydroxypentylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 12010696
7-[[4,6-bis(7-hydroxyheptylamino)-1,3,5-triazin-2-yl]amino]heptan-1-ol
CID 139959885
6-chloro-4-N-methyl-2-N-octyl-1,3,5-triazine-2,4-diamine
CID 113336801
2-N,4-N,6-N-tris[3-[2-(2-dodecoxyethoxy)ethoxy]propyl]-1,3,5-triazine-2,4,6-triamine
CID 58841533
4-chloro-6-[2-[4-chloro-6-(pentylamino)-1,3,5-triazin-2-yl]hydrazinyl]-N-pentyl-1,3,5-triazin-2-amine
CID 134109285
5-[[4-chloro-6-(propylamino)-1,3,5-triazin-2-yl]amino]pentan-1-ol
CID 107324197
2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 70560207
2-N,4-N-bis(2-aminoethyl)-6-N-butyl-1,3,5-triazine-2,4,6-triamine
CID 118119736
4-N-ethyl-6-methoxy-2-N-pentyl-1,3,5-triazine-2,4-diamine
CID 80786527
4,6-bis(hexylsulfanyl)-N-pentyl-1,3,5-triazin-2-amine
CID 19935568
N-decyl-4,6-dimethoxypyrimidin-2-amine
CID 115355214

Frequently Asked Questions

What is the IUPAC name of [[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol?
The IUPAC name of [[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol (CID 158284929) is [[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol.
What is the SMILES notation for [[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol?
The canonical SMILES for [[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol is CCCCCCCCCCCCCCCCCCNc1nc(NCO)nc(NCO)n1.
What is the InChIKey of [[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol?
The InChIKey is GKQWDAXSOVPFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-21-27-22(25-19-30)29-23(28-21)26-20-31/h30-31H,2-20H2,1H3,(H3,24,25,26,27,28,29).
What are the key properties of [[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol?
[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol has a molecular weight of 438.66 g/mol, XLogP of 5.27, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol is sourced from PubChem (CID 158284929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).