1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione

C20H18N2O4 — CID 95917597

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
SMILESCc1cc(C)cc(-n2ccn(Cc3ccc4c(c3)OCO4)c(=O)c2=O)c1
InChIInChI=1S/C20H18N2O4/c1-13-7-14(2)9-16(8-13)22-6-5-21(19(23)20(22)24)11-15-3-4-17-18(10-15)26-12-25-17/h3-10H,11-12H2,1-2H3
InChIKeyZCDDAQYEMATSDR-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.39
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione

1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione (PubChem CID 95917597) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
PubChem CID95917597
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
SMILESCc1cc(C)cc(-n2ccn(Cc3ccc4c(c3)OCO4)c(=O)c2=O)c1
InChIInChI=1S/C20H18N2O4/c1-13-7-14(2)9-16(8-13)22-6-5-21(19(23)20(22)24)11-15-3-4-17-18(10-15)26-12-25-17/h3-10H,11-12H2,1-2H3
InChIKeyZCDDAQYEMATSDR-UHFFFAOYSA-N
XLogP2.39
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(5-fluoro-2-methylphenyl)pyrazine-2,3-dione
CID 95917524
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
1-[(2,5-difluorophenyl)methyl]-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 95917593
1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione
CID 163346943
1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione
CID 163346970
1-(1,3-benzodioxol-5-ylmethyl)-N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-4-methyl-2-oxopyridine-3-carboxamide
CID 172663231
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide
CID 42023930
1,3-benzodioxol-5-ylmethyl(dimethyl)-λ3-iodane
CID 163882429
1-(1,3-benzodioxol-5-ylmethyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 95920264
2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid
CID 82306770
ethyl 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetate
CID 791345

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione (CID 95917597) is 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione is Cc1cc(C)cc(-n2ccn(Cc3ccc4c(c3)OCO4)c(=O)c2=O)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione?
The InChIKey is ZCDDAQYEMATSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-13-7-14(2)9-16(8-13)22-6-5-21(19(23)20(22)24)11-15-3-4-17-18(10-15)26-12-25-17/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione?
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione has a molecular weight of 350.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione is sourced from PubChem (CID 95917597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).