[[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate

C19H16N4O3 — CID 3752661

IUPAC[[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate
SMILESNC(=NOC(=O)c1ccc(=O)n(Cc2ccccc2)c1)c1ccccn1
InChIInChI=1S/C19H16N4O3/c20-18(16-8-4-5-11-21-16)22-26-19(25)15-9-10-17(24)23(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H2,20,22)
InChIKeyDBCJQSDGEGTKFD-UHFFFAOYSA-N
MW348.36 g/mol
LogP1.77
Rot. Bonds5

About [[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate

[[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate (PubChem CID 3752661) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is [[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name[[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate
PubChem CID3752661
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name[[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate
SMILESNC(=NOC(=O)c1ccc(=O)n(Cc2ccccc2)c1)c1ccccn1
InChIInChI=1S/C19H16N4O3/c20-18(16-8-4-5-11-21-16)22-26-19(25)15-9-10-17(24)23(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H2,20,22)
InChIKeyDBCJQSDGEGTKFD-UHFFFAOYSA-N
XLogP1.77
TPSA99.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate
CID 8778912
[[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate
CID 3314191
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
CID 88937741
[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate
CID 2234799
1-benzyl-N'-(4-chlorobenzoyl)-6-oxopyridine-3-carbohydrazide
CID 27370713
1-benzyl-N'-(4-fluorobenzoyl)-6-oxopyridine-3-carbohydrazide
CID 27370694
1-benzyl-N'-[2-(4-chlorophenoxy)acetyl]-6-oxopyridine-3-carbohydrazide
CID 27370696
1,5-dibenzylpyridin-2-one
CID 24938871
1-benzyl-6-oxo-N'-(4-oxochromene-2-carbonyl)pyridine-3-carbohydrazide
CID 27370701
1-benzyl-N'-[2-(4-ethoxyphenoxy)acetyl]-6-oxopyridine-3-carbohydrazide
CID 27370719
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944587
[(Z)-[phenyl(pyridin-2-yl)methylidene]amino] 4-fluorobenzoate
CID 6896284

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate?
The IUPAC name of [[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate (CID 3752661) is [[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for [[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for [[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate is NC(=NOC(=O)c1ccc(=O)n(Cc2ccccc2)c1)c1ccccn1.
What is the InChIKey of [[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate?
The InChIKey is DBCJQSDGEGTKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c20-18(16-8-4-5-11-21-16)22-26-19(25)15-9-10-17(24)23(13-15)12-14-6-2-1-3-7-14/h1-11,13H,12H2,(H2,20,22).
What are the key properties of [[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate?
[[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-2-yl)methylidene]amino] 1-benzyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 3752661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).