methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate

C20H18N4O3 — CID 109235016

IUPACmethyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(C(=O)NCc3ccccn3)c2)cc1
InChIInChI=1S/C20H18N4O3/c1-27-20(26)14-5-7-16(8-6-14)24-18-10-15(11-21-12-18)19(25)23-13-17-4-2-3-9-22-17/h2-12,24H,13H2,1H3,(H,23,25)
InChIKeyUWQRMAIXOTXETO-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.94
Rot. Bonds6

About methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate

methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate (PubChem CID 109235016) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
PubChem CID109235016
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Namemethyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2cncc(C(=O)NCc3ccccn3)c2)cc1
InChIInChI=1S/C20H18N4O3/c1-27-20(26)14-5-7-16(8-6-14)24-18-10-15(11-21-12-18)19(25)23-13-17-4-2-3-9-22-17/h2-12,24H,13H2,1H3,(H,23,25)
InChIKeyUWQRMAIXOTXETO-UHFFFAOYSA-N
XLogP2.94
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methoxyanilino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109234998
5-anilino-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109234957
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
5-(2-methoxyethylamino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109227845
5-(4-bromo-3-methylanilino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109235030
N-(pyridin-2-ylmethyl)-5-(4-pyrrolidin-1-ylanilino)pyridine-3-carboxamide
CID 109235020
5-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109235057
methyl 4-[[5-(3-phenylpropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109239067
5-(2-cyanoanilino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109235050
5-(N-methylanilino)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 109234961
methyl 4-chloro-3-[[5-(pyridin-2-ylmethylamino)pyridine-3-carbonyl]amino]benzoate
CID 109235161
N-[(4-methylphenyl)methyl]-5-(pyridin-2-ylmethylamino)pyridine-3-carboxamide
CID 109232494

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate (CID 109235016) is methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2cncc(C(=O)NCc3ccccn3)c2)cc1.
What is the InChIKey of methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
The InChIKey is UWQRMAIXOTXETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-27-20(26)14-5-7-16(8-6-14)24-18-10-15(11-21-12-18)19(25)23-13-17-4-2-3-9-22-17/h2-12,24H,13H2,1H3,(H,23,25).
What are the key properties of methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate?
methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate has a molecular weight of 362.39 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109235016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).