2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile

C16H18N4O — CID 60971500

IUPAC2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(CNc2nc(C)cc(C)c2C#N)cc1N
InChIInChI=1S/C16H18N4O/c1-10-6-11(2)20-16(13(10)8-17)19-9-12-4-5-15(21-3)14(18)7-12/h4-7H,9,18H2,1-3H3,(H,19,20)
InChIKeyPPERACOAYXBICN-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.77
Rot. Bonds4

About 2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile

2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 60971500) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID60971500
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCOc1ccc(CNc2nc(C)cc(C)c2C#N)cc1N
InChIInChI=1S/C16H18N4O/c1-10-6-11(2)20-16(13(10)8-17)19-9-12-4-5-15(21-3)14(18)7-12/h4-7H,9,18H2,1-3H3,(H,19,20)
InChIKeyPPERACOAYXBICN-UHFFFAOYSA-N
XLogP2.77
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-aminophenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 62500425
2-[(4-cyanophenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 60917666
2-[(2-chloro-6-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 103292554
2-[(3-amino-4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62308863
2-[[3-(diethylaminomethyl)phenyl]methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 78898863
4-(methoxymethyl)-6-methyl-2-[(4-methylphenyl)methylamino]pyridine-3-carbonitrile
CID 720172
N-[(3-amino-4-methoxyphenyl)methyl]-3-fluoropyridin-2-amine
CID 62735303
N-[(3-amino-4-methoxyphenyl)methyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327604
4,6-dimethyl-2-(2-phenylethylamino)pyridine-3-carbonitrile
CID 32677882
4,6-dimethyl-2-[(3-methyl-2-pyridinyl)methylamino]pyridine-3-carbonitrile
CID 63306269
4,6-dimethyl-2-[(5-methylpyrazin-2-yl)methylamino]pyridine-3-carbonitrile
CID 62845586
4,6-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyridine-3-carbonitrile
CID 55026390

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile (CID 60971500) is 2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile is COc1ccc(CNc2nc(C)cc(C)c2C#N)cc1N.
What is the InChIKey of 2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is PPERACOAYXBICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-10-6-11(2)20-16(13(10)8-17)19-9-12-4-5-15(21-3)14(18)7-12/h4-7H,9,18H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile?
2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-methoxyphenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 60971500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).