4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C16H17N3O2 — CID 168587298

IUPAC4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(O)c(CN(C)C)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H17N3O2/c1-10-6-13(14(8-17)16(21)18-10)11-4-5-15(20)12(7-11)9-19(2)3/h4-7,20H,9H2,1-3H3,(H,18,21)
InChIKeyURWZFIBBHSBAHT-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.99
Rot. Bonds3

About 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168587298) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168587298
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(O)c(CN(C)C)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C16H17N3O2/c1-10-6-13(14(8-17)16(21)18-10)11-4-5-15(20)12(7-11)9-19(2)3/h4-7,20H,9H2,1-3H3,(H,18,21)
InChIKeyURWZFIBBHSBAHT-UHFFFAOYSA-N
XLogP1.99
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(dimethylamino)methyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586524
4-(6-hydroxynaphthalen-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586115
4-[3-(3-hydroxyphenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584648
4-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585362
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586527
4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585235
4-(3-ethoxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584806
6-methyl-4-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-oxo-1H-pyridine-3-carbonitrile
CID 168587001
4-(3-cyanophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584520
4-(4-bromo-3-chlorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587197
4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586138

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168587298) is 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(O)c(CN(C)C)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is URWZFIBBHSBAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-6-13(14(8-17)16(21)18-10)11-4-5-15(20)12(7-11)9-19(2)3/h4-7,20H,9H2,1-3H3,(H,18,21).
What are the key properties of 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 283.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168587298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).