1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one

C20H24FN3O2 — CID 134468759

IUPAC1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one
SMILESC=C/N=C(\C1CCOCC1)N1C=C(C)N(Cc2ccccc2F)C(=O)C1
InChIInChI=1S/C20H24FN3O2/c1-3-22-20(16-8-10-26-11-9-16)23-12-15(2)24(19(25)14-23)13-17-6-4-5-7-18(17)21/h3-7,12,16H,1,8-11,13-14H2,2H3/b22-20+
InChIKeyQPDHFMSWDATDJM-LSDHQDQOSA-N
MW357.43 g/mol
LogP3.30
Rot. Bonds4

About 1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one

1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one (PubChem CID 134468759) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one.

Molecular Properties

Compound Name1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one
PubChem CID134468759
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one
SMILESC=C/N=C(\C1CCOCC1)N1C=C(C)N(Cc2ccccc2F)C(=O)C1
InChIInChI=1S/C20H24FN3O2/c1-3-22-20(16-8-10-26-11-9-16)23-12-15(2)24(19(25)14-23)13-17-6-4-5-7-18(17)21/h3-7,12,16H,1,8-11,13-14H2,2H3/b22-20+
InChIKeyQPDHFMSWDATDJM-LSDHQDQOSA-N
XLogP3.30
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-fluorophenyl)methyl]-5-hydroxy-1-methyl-6-oxo-2-tetrahydropyran-4-yl-pyrimidine-4-carboxamide
CID 54751387
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
6-ethyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2-phenylpyrimidin-4(3H)-one
CID 49816733
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
2-({[(4-Fluorophenyl)methyl](methyl)amino}methyl)-4H-pyrido[1,2-A]pyrimidin-4-one
CID 50787903
N-[(4-fluorophenyl)methyl]-5-hydroxy-N-methyl-2-(oxan-4-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136402165
1-[(3-Fluorophenyl)methyl]-3-imino-4-(oxane-4-carboximidoyl)pyrazin-2-one
CID 138721380
5-Bromo-1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146242923
1-[4-[(4-Fluorophenyl)methyl]-3-oxo-6-(3-oxopropyl)pyrazin-2-yl]piperidine-4-carboxamide
CID 146243018
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 1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one?
The IUPAC name of 1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one (CID 134468759) is 1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one.
What is the SMILES notation for 1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one?
The canonical SMILES for 1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one is C=C/N=C(\C1CCOCC1)N1C=C(C)N(Cc2ccccc2F)C(=O)C1.
What is the InChIKey of 1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one?
The InChIKey is QPDHFMSWDATDJM-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H24FN3O2/c1-3-22-20(16-8-10-26-11-9-16)23-12-15(2)24(19(25)14-23)13-17-6-4-5-7-18(17)21/h3-7,12,16H,1,8-11,13-14H2,2H3/b22-20+.
What are the key properties of 1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one?
1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one has a molecular weight of 357.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-ethenyl-C-(oxan-4-yl)carbonimidoyl]-4-[(2-fluorophenyl)methyl]-5-methyl-2H-pyrazin-3-one is sourced from PubChem (CID 134468759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).