4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol

C33H34N6O2 — CID 102405121

IUPAC4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol
SMILESCc1c(O)c(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C33H34N6O2/c1-25-32(40)26(19-38(21-28-10-2-6-14-34-28)22-29-11-3-7-15-35-29)18-27(33(25)41)20-39(23-30-12-4-8-16-36-30)24-31-13-5-9-17-37-31/h2-18,40-41H,19-24H2,1H3
InChIKeyVWUXMDHQJSBJGI-UHFFFAOYSA-N
MW546.68 g/mol
LogP5.39
Rot. Bonds12

About 4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol

4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol (PubChem CID 102405121) has the molecular formula C33H34N6O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol.

Molecular Properties

Compound Name4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol
PubChem CID102405121
Molecular FormulaC33H34N6O2
Molecular Weight546.68 g/mol
Exact Mass546.27
IUPAC Name4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol
SMILESCc1c(O)c(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O
InChIInChI=1S/C33H34N6O2/c1-25-32(40)26(19-38(21-28-10-2-6-14-34-28)22-29-11-3-7-15-35-29)18-27(33(25)41)20-39(23-30-12-4-8-16-36-30)24-31-13-5-9-17-37-31/h2-18,40-41H,19-24H2,1H3
InChIKeyVWUXMDHQJSBJGI-UHFFFAOYSA-N
XLogP5.39
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
4-ethyl-6-[(Z)-N-hydroxy-C-(pyridin-2-ylmethyl)carbonimidoyl]benzene-1,3-diol
CID 135512364
2,6-Bis(bis(2-pyridylmethyl)aminomethyl)-4-methylphenol
CID 11756790
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 9996071
2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol
CID 12125964
2-[[2-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15493502
2,6-Bis[bis(2-pyridylmethyl)-aminomethyl]-4-methylphenol
CID 18767359
2-[[(2-Hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol
CID 21137982
5-(2,6-Dipyridin-2-yl-4-pyridinyl)benzene-1,3-diol
CID 23516660
Methyl 3-(3,5-bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl)propan-oate
CID 86727955
3-(3,5-Bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl) propanoic acid
CID 86727956
(N-(2-hydroxy-5-methylbenzyl)-N,N',N'-tris(2-pyridinylmethyl)-1,2-ethanediamine)
CID 102457855

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol?
The IUPAC name of 4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol (CID 102405121) is 4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol.
What is the SMILES notation for 4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol?
The canonical SMILES for 4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol is Cc1c(O)c(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1O.
What is the InChIKey of 4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol?
The InChIKey is VWUXMDHQJSBJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O2/c1-25-32(40)26(19-38(21-28-10-2-6-14-34-28)22-29-11-3-7-15-35-29)18-27(33(25)41)20-39(23-30-12-4-8-16-36-30)24-31-13-5-9-17-37-31/h2-18,40-41H,19-24H2,1H3.
What are the key properties of 4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol?
4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol has a molecular weight of 546.68 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2-methylbenzene-1,3-diol is sourced from PubChem (CID 102405121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).