5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile

C16H16N2O3 — CID 129080216

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(Cc2cc(C#N)c(C)[nH]c2=O)cc1OC
InChIInChI=1S/C16H16N2O3/c1-10-13(9-17)8-12(16(19)18-10)6-11-4-5-14(20-2)15(7-11)21-3/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyNUURBFRBFNNRBX-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.16
Rot. Bonds4

About 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile

5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile (PubChem CID 129080216) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
PubChem CID129080216
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile
SMILESCOc1ccc(Cc2cc(C#N)c(C)[nH]c2=O)cc1OC
InChIInChI=1S/C16H16N2O3/c1-10-13(9-17)8-12(16(19)18-10)6-11-4-5-14(20-2)15(7-11)21-3/h4-5,7-8H,6H2,1-3H3,(H,18,19)
InChIKeyNUURBFRBFNNRBX-UHFFFAOYSA-N
XLogP2.16
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxyphenyl]acetic acid
CID 1209089
6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135697923
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793156
2-[[3-[(4-methoxyphenyl)methyl]-2,5-dimethyl-6-oxo-1H-pyridin-4-yl]oxymethyl]benzonitrile
CID 69265891
2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxybenzaldehyde
CID 11034426
5-butyl-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 10330159
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135492439
N-(3-cyanothiophen-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 16911918
4-[[4-[(3,4-dimethoxyphenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanylmethyl]benzonitrile
CID 141462115
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile (CID 129080216) is 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile is COc1ccc(Cc2cc(C#N)c(C)[nH]c2=O)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is NUURBFRBFNNRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-13(9-17)8-12(16(19)18-10)6-11-4-5-14(20-2)15(7-11)21-3/h4-5,7-8H,6H2,1-3H3,(H,18,19).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile?
5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 284.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-2-methyl-6-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 129080216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).