1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile

C20H22N4O4 — CID 134099857

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile
SMILESCOc1ccc(Cn2c(C#N)c(C#N)n(CC(C)(C)C)c(=O)c2=O)cc1OC
InChIInChI=1S/C20H22N4O4/c1-20(2,3)12-24-15(10-22)14(9-21)23(18(25)19(24)26)11-13-6-7-16(27-4)17(8-13)28-5/h6-8H,11-12H2,1-5H3
InChIKeyGRSJDSHDGJDWIE-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.86
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile

1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile (PubChem CID 134099857) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile
PubChem CID134099857
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile
SMILESCOc1ccc(Cn2c(C#N)c(C#N)n(CC(C)(C)C)c(=O)c2=O)cc1OC
InChIInChI=1S/C20H22N4O4/c1-20(2,3)12-24-15(10-22)14(9-21)23(18(25)19(24)26)11-13-6-7-16(27-4)17(8-13)28-5/h6-8H,11-12H2,1-5H3
InChIKeyGRSJDSHDGJDWIE-UHFFFAOYSA-N
XLogP1.86
TPSA110.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidine-2,4-dione
CID 107104033
2-[(3,4-dimethoxyphenyl)methylamino]-2-methylpropanenitrile
CID 28702633
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile
CID 107103957
1-[(3-bromo-4-methoxyphenyl)methyl]-6-methyl-2-oxopyridine-3-carbonitrile
CID 107072990
3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 63812375
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde
CID 43555151
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
CID 27282038
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
5-[(4,5-dimethyl-2-oxo-1,3-thiazol-3-yl)methyl]-2-methoxybenzonitrile
CID 65344320
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
1-[(3,4-dimethoxyphenyl)methyl]-3,4-dimethyl-2H-pyrrol-5-one
CID 141173385
tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
CID 59587063

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile (CID 134099857) is 1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile is COc1ccc(Cn2c(C#N)c(C#N)n(CC(C)(C)C)c(=O)c2=O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile?
The InChIKey is GRSJDSHDGJDWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-20(2,3)12-24-15(10-22)14(9-21)23(18(25)19(24)26)11-13-6-7-16(27-4)17(8-13)28-5/h6-8H,11-12H2,1-5H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile?
1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile has a molecular weight of 382.42 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-(2,2-dimethylpropyl)-5,6-dioxopyrazine-2,3-dicarbonitrile is sourced from PubChem (CID 134099857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).