methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate

C13H13N3O2 — CID 66008856

IUPACmethyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCc2cccnc2)ccn1
InChIInChI=1S/C13H13N3O2/c1-18-13(17)12-7-11(4-6-15-12)16-9-10-3-2-5-14-8-10/h2-8H,9H2,1H3,(H,15,16)
InChIKeyXMFNRUBTWSIGST-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.88
Rot. Bonds4

About methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate

methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate (PubChem CID 66008856) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate
PubChem CID66008856
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namemethyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(NCc2cccnc2)ccn1
InChIInChI=1S/C13H13N3O2/c1-18-13(17)12-7-11(4-6-15-12)16-9-10-3-2-5-14-8-10/h2-8H,9H2,1H3,(H,15,16)
InChIKeyXMFNRUBTWSIGST-UHFFFAOYSA-N
XLogP1.88
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(benzylamino)pyridine-2-carboxylate
CID 66008646
N-phenyl-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213139
N-(3-acetamidophenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213194
(4-methylpiperazin-1-yl)-[4-(pyridin-3-ylmethylamino)-2-pyridinyl]methanone
CID 109208075
N-(3-methylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213141
N-(4-fluorophenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213164
N-benzyl-N-ethyl-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109212489
N-(3-chloro-4-methylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213171
(4-methylpiperidin-1-yl)-[4-(pyridin-3-ylmethylamino)-2-pyridinyl]methanone
CID 109205096
4-(propylamino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 62185886
methyl 4-(1,2-oxazol-3-ylmethylamino)pyridine-2-carboxylate
CID 79492915
N-(2-bromo-4-methylphenyl)-4-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109213210

Frequently Asked Questions

What is the IUPAC name of methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate (CID 66008856) is methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate is COC(=O)c1cc(NCc2cccnc2)ccn1.
What is the InChIKey of methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate?
The InChIKey is XMFNRUBTWSIGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-18-13(17)12-7-11(4-6-15-12)16-9-10-3-2-5-14-8-10/h2-8H,9H2,1H3,(H,15,16).
What are the key properties of methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate?
methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate is sourced from PubChem (CID 66008856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).