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2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate

C20H25N2O7- — CID 22284416

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate
SMILESCOc1cc(C2=CN(C(C)=O)C(C(C)C)C(=O)N2CC(=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H26N2O7/c1-11(2)18-20(26)22(10-17(24)25)14(9-21(18)12(3)23)13-7-15(27-4)19(29-6)16(8-13)28-5/h7-9,11,18H,10H2,1-6H3,(H,24,25)/p-1
InChIKeyPAKULHPNXRMUKX-UHFFFAOYSA-M
MW405.43 g/mol
LogP0.48
Rot. Bonds7

About 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate

2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate (PubChem CID 22284416) has the molecular formula C20H25N2O7- and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate.

Molecular Properties

Compound Name2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate
PubChem CID22284416
Molecular FormulaC20H25N2O7-
Molecular Weight405.43 g/mol
Exact Mass405.17
IUPAC Name2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate
SMILESCOc1cc(C2=CN(C(C)=O)C(C(C)C)C(=O)N2CC(=O)[O-])cc(OC)c1OC
InChIInChI=1S/C20H26N2O7/c1-11(2)18-20(26)22(10-17(24)25)14(9-21(18)12(3)23)13-7-15(27-4)19(29-6)16(8-13)28-5/h7-9,11,18H,10H2,1-6H3,(H,24,25)/p-1
InChIKeyPAKULHPNXRMUKX-UHFFFAOYSA-M
XLogP0.48
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate?
The IUPAC name of 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate (CID 22284416) is 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate.
What is the SMILES notation for 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate?
The canonical SMILES for 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate is COc1cc(C2=CN(C(C)=O)C(C(C)C)C(=O)N2CC(=O)[O-])cc(OC)c1OC.
What is the InChIKey of 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate?
The InChIKey is PAKULHPNXRMUKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H26N2O7/c1-11(2)18-20(26)22(10-17(24)25)14(9-21(18)12(3)23)13-7-15(27-4)19(29-6)16(8-13)28-5/h7-9,11,18H,10H2,1-6H3,(H,24,25)/p-1.
What are the key properties of 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate?
2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate has a molecular weight of 405.43 g/mol, XLogP of 0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyl-3-oxo-2-propan-2-yl-5-(3,4,5-trimethoxyphenyl)-2H-pyrazin-4-yl]acetate is sourced from PubChem (CID 22284416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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