6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid

C19H18N4O2 — CID 131879356

IUPAC6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C19H18N4O2/c24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17/h1-11H,12-14H2,(H,24,25)
InChIKeyLEUMMUGJQNPJQK-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.77
Rot. Bonds7

About 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid

6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid (PubChem CID 131879356) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
PubChem CID131879356
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C19H18N4O2/c24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17/h1-11H,12-14H2,(H,24,25)
InChIKeyLEUMMUGJQNPJQK-UHFFFAOYSA-N
XLogP2.77
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid (CID 131879356) is 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is LEUMMUGJQNPJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c24-19(25)15-7-8-18(22-11-15)14-23(12-16-5-1-3-9-20-16)13-17-6-2-4-10-21-17/h1-11H,12-14H2,(H,24,25).
What are the key properties of 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid?
6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 334.38 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 131879356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).