methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate

C17H18N2O4 — CID 54185566

IUPACmethyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1CC(=O)C1=NC(C)=CN(C)C1
InChIInChI=1S/C17H18N2O4/c1-11-9-19(2)10-14(18-11)15(20)8-12-6-4-5-7-13(12)16(21)17(22)23-3/h4-7,9H,8,10H2,1-3H3
InChIKeyPEVRWKQHGDUAAN-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.40
Rot. Bonds5

About methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate

methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate (PubChem CID 54185566) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate
PubChem CID54185566
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccccc1CC(=O)C1=NC(C)=CN(C)C1
InChIInChI=1S/C17H18N2O4/c1-11-9-19(2)10-14(18-11)15(20)8-12-6-4-5-7-13(12)16(21)17(22)23-3/h4-7,9H,8,10H2,1-3H3
InChIKeyPEVRWKQHGDUAAN-UHFFFAOYSA-N
XLogP1.40
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.40
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

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ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
1,2-bis(2-methylphenyl)ethanone
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methyl 2-(2-methylsulfanylphenyl)-2-oxoacetate
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2-[2-(3,5-dimethoxyphenyl)-2-oxoethyl]benzoic acid
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methyl 2-(1-ethyl-3-methylpyrazol-4-yl)-2-oxoacetate
CID 112616484

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate (CID 54185566) is methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate is COC(=O)C(=O)c1ccccc1CC(=O)C1=NC(C)=CN(C)C1.
What is the InChIKey of methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate?
The InChIKey is PEVRWKQHGDUAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-9-19(2)10-14(18-11)15(20)8-12-6-4-5-7-13(12)16(21)17(22)23-3/h4-7,9H,8,10H2,1-3H3.
What are the key properties of methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate?
methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate has a molecular weight of 314.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(1,5-dimethyl-2H-pyrazin-3-yl)-2-oxoethyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 54185566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).