4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile

C18H13N5O — CID 166551431

IUPAC4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile
SMILES[H]/N=C(\c1ccncc1)c1cc(Oc2ccncc2C#N)ccc1N
InChIInChI=1S/C18H13N5O/c19-10-13-11-23-8-5-17(13)24-14-1-2-16(20)15(9-14)18(21)12-3-6-22-7-4-12/h1-9,11,21H,20H2/b21-18+
InChIKeyKLUNHXCKNLHUHC-DYTRJAOYSA-N
MW315.34 g/mol
LogP3.14
Rot. Bonds4

About 4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile

4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile (PubChem CID 166551431) has the molecular formula C18H13N5O and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile
PubChem CID166551431
Molecular FormulaC18H13N5O
Molecular Weight315.34 g/mol
Exact Mass315.11
IUPAC Name4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile
SMILES[H]/N=C(\c1ccncc1)c1cc(Oc2ccncc2C#N)ccc1N
InChIInChI=1S/C18H13N5O/c19-10-13-11-23-8-5-17(13)24-14-1-2-16(20)15(9-14)18(21)12-3-6-22-7-4-12/h1-9,11,21H,20H2/b21-18+
InChIKeyKLUNHXCKNLHUHC-DYTRJAOYSA-N
XLogP3.14
TPSA108.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile (CID 166551431) is 4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile is [H]/N=C(\c1ccncc1)c1cc(Oc2ccncc2C#N)ccc1N.
What is the InChIKey of 4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile?
The InChIKey is KLUNHXCKNLHUHC-DYTRJAOYSA-N. The full InChI is InChI=1S/C18H13N5O/c19-10-13-11-23-8-5-17(13)24-14-1-2-16(20)15(9-14)18(21)12-3-6-22-7-4-12/h1-9,11,21H,20H2/b21-18+.
What are the key properties of 4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile?
4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile has a molecular weight of 315.34 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(pyridine-4-carboximidoyl)phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 166551431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).