(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene

C25H36N4O2 — CID 177231586

IUPAC(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene
SMILESCCN(C)C/C=C/C(=O)N1CCn2c(C(C)=O)cnc2C1.CCc1ccccc1CC
InChIInChI=1S/C15H22N4O2.C10H14/c1-4-17(3)7-5-6-15(21)18-8-9-19-13(12(2)20)10-16-14(19)11-18;1-3-9-7-5-6-8-10(9)4-2/h5-6,10H,4,7-9,11H2,1-3H3;5-8H,3-4H2,1-2H3/b6-5+;
InChIKeyFOKFMYJXRXUJCA-IPZCTEOASA-N
MW424.59 g/mol
LogP3.75
Rot. Bonds7

About (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene

(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene (PubChem CID 177231586) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene.

Molecular Properties

Compound Name(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene
PubChem CID177231586
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene
SMILESCCN(C)C/C=C/C(=O)N1CCn2c(C(C)=O)cnc2C1.CCc1ccccc1CC
InChIInChI=1S/C15H22N4O2.C10H14/c1-4-17(3)7-5-6-15(21)18-8-9-19-13(12(2)20)10-16-14(19)11-18;1-3-9-7-5-6-8-10(9)4-2/h5-6,10H,4,7-9,11H2,1-3H3;5-8H,3-4H2,1-2H3/b6-5+;
InChIKeyFOKFMYJXRXUJCA-IPZCTEOASA-N
XLogP3.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene?
The IUPAC name of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene (CID 177231586) is (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene.
What is the SMILES notation for (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene?
The canonical SMILES for (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene is CCN(C)C/C=C/C(=O)N1CCn2c(C(C)=O)cnc2C1.CCc1ccccc1CC.
What is the InChIKey of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene?
The InChIKey is FOKFMYJXRXUJCA-IPZCTEOASA-N. The full InChI is InChI=1S/C15H22N4O2.C10H14/c1-4-17(3)7-5-6-15(21)18-8-9-19-13(12(2)20)10-16-14(19)11-18;1-3-9-7-5-6-8-10(9)4-2/h5-6,10H,4,7-9,11H2,1-3H3;5-8H,3-4H2,1-2H3/b6-5+;.
What are the key properties of (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene?
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene has a molecular weight of 424.59 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene is sourced from PubChem (CID 177231586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).