5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile

C18H20N4O — CID 118946273

IUPAC5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile
SMILESCc1ccc(N)cc1-c1cnc(NC2CCOCC2)c(C#N)c1
InChIInChI=1S/C18H20N4O/c1-12-2-3-15(20)9-17(12)14-8-13(10-19)18(21-11-14)22-16-4-6-23-7-5-16/h2-3,8-9,11,16H,4-7,20H2,1H3,(H,21,22)
InChIKeyVSJQRIYMEJOGFA-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.10
Rot. Bonds3

About 5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile

5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile (PubChem CID 118946273) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile
PubChem CID118946273
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile
SMILESCc1ccc(N)cc1-c1cnc(NC2CCOCC2)c(C#N)c1
InChIInChI=1S/C18H20N4O/c1-12-2-3-15(20)9-17(12)14-8-13(10-19)18(21-11-14)22-16-4-6-23-7-5-16/h2-3,8-9,11,16H,4-7,20H2,1H3,(H,21,22)
InChIKeyVSJQRIYMEJOGFA-UHFFFAOYSA-N
XLogP3.10
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile?
The IUPAC name of 5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile (CID 118946273) is 5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile?
The canonical SMILES for 5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile is Cc1ccc(N)cc1-c1cnc(NC2CCOCC2)c(C#N)c1.
What is the InChIKey of 5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile?
The InChIKey is VSJQRIYMEJOGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-12-2-3-15(20)9-17(12)14-8-13(10-19)18(21-11-14)22-16-4-6-23-7-5-16/h2-3,8-9,11,16H,4-7,20H2,1H3,(H,21,22).
What are the key properties of 5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile?
5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-2-methylphenyl)-2-(oxan-4-ylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 118946273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).