ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate

C21H25FN4O3 — CID 146251796

IUPACethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(C)CC2)n1
InChIInChI=1S/C21H25FN4O3/c1-3-29-19(27)9-8-18-15-26(14-16-4-6-17(22)7-5-16)21(28)20(23-18)25-12-10-24(2)11-13-25/h4-9,15H,3,10-14H2,1-2H3/b9-8+
InChIKeyJIHFPECDIVEYAB-CMDGGOBGSA-N
MW400.45 g/mol
LogP1.76
Rot. Bonds6

About ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate

ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate (PubChem CID 146251796) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate
PubChem CID146251796
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Nameethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(C)CC2)n1
InChIInChI=1S/C21H25FN4O3/c1-3-29-19(27)9-8-18-15-26(14-16-4-6-17(22)7-5-16)21(28)20(23-18)25-12-10-24(2)11-13-25/h4-9,15H,3,10-14H2,1-2H3/b9-8+
InChIKeyJIHFPECDIVEYAB-CMDGGOBGSA-N
XLogP1.76
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-(acetyloxymethyl)-4-[5-[(4-acetylpiperazine-1-carbonyl)amino]-6-oxo-2-phenylpyrimidin-1-yl]but-2-enoate
CID 10994826
ethyl 4-(2-(4-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl)acetyl)piperazine-1-carboxylate
CID 25884624
6-ethyl-2-(3-fluorophenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4(3H)-one
CID 49813871
6-ethyl-2-(3-fluorophenyl)-3-[2-oxo-2-(piperidin-1-yl)ethyl]pyrimidin-4(3H)-one
CID 49813925
Ethyl 4-[2-(6-oxo-4-phenyl-1,6-dihydropyrimidin-1-yl)acetyl]piperazine-1-carboxylate
CID 25883692
2-(4-fluorophenyl)-6-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4(3H)-one
CID 49815714
3-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-2-(4-fluorophenyl)-6-methylpyrimidin-4(3H)-one
CID 49815721
1-(2,4,5-Trifluorobenzyl)-3-(4-tert-butoxycarbonyl-1-piperazinyl)-2(1h)-pyrazinone
CID 69366630
1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one
CID 134468759
[(6E)-7-ethenyl-2-[(4-fluorophenyl)methyl]-6-hydroxyimino-8-(methylideneamino)-1-oxo-3,4-dihydropyrido[1,2-a]pyrazin-9-yl] acetate
CID 143148954
(E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoic acid
CID 146242965
Ethyl 3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]propanoate
CID 146243021

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate (CID 146251796) is ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cn(Cc2ccc(F)cc2)c(=O)c(N2CCN(C)CC2)n1.
What is the InChIKey of ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
The InChIKey is JIHFPECDIVEYAB-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-3-29-19(27)9-8-18-15-26(14-16-4-6-17(22)7-5-16)21(28)20(23-18)25-12-10-24(2)11-13-25/h4-9,15H,3,10-14H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate?
ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate has a molecular weight of 400.45 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(4-fluorophenyl)methyl]-6-(4-methylpiperazin-1-yl)-5-oxopyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 146251796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).