3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide

C20H23FN4O3 — CID 145085850

IUPAC3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide
SMILESC=C(O/C=C\C)c1nc(N)c(C(=O)NCc2c(F)cccc2OCC)nc1C
InChIInChI=1S/C20H23FN4O3/c1-5-10-28-13(4)17-12(3)24-18(19(22)25-17)20(26)23-11-14-15(21)8-7-9-16(14)27-6-2/h5,7-10H,4,6,11H2,1-3H3,(H2,22,25)(H,23,26)/b10-5-
InChIKeyNUNMWUFLJKQBHE-YHYXMXQVSA-N
MW386.43 g/mol
LogP3.36
Rot. Bonds8

About 3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide

3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide (PubChem CID 145085850) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide
PubChem CID145085850
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide
SMILESC=C(O/C=C\C)c1nc(N)c(C(=O)NCc2c(F)cccc2OCC)nc1C
InChIInChI=1S/C20H23FN4O3/c1-5-10-28-13(4)17-12(3)24-18(19(22)25-17)20(26)23-11-14-15(21)8-7-9-16(14)27-6-2/h5,7-10H,4,6,11H2,1-3H3,(H2,22,25)(H,23,26)/b10-5-
InChIKeyNUNMWUFLJKQBHE-YHYXMXQVSA-N
XLogP3.36
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide (CID 145085850) is 3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide is C=C(O/C=C\C)c1nc(N)c(C(=O)NCc2c(F)cccc2OCC)nc1C.
What is the InChIKey of 3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide?
The InChIKey is NUNMWUFLJKQBHE-YHYXMXQVSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-5-10-28-13(4)17-12(3)24-18(19(22)25-17)20(26)23-11-14-15(21)8-7-9-16(14)27-6-2/h5,7-10H,4,6,11H2,1-3H3,(H2,22,25)(H,23,26)/b10-5-.
What are the key properties of 3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide?
3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide has a molecular weight of 386.43 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2-ethoxy-6-fluorophenyl)methyl]-6-methyl-5-[1-[(Z)-prop-1-enoxy]ethenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 145085850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).