2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate

C71H67Br2N13O5 — CID 159550778

IUPAC2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(Br)=C/c1cncc(-c2cc(C)cc(C)c2)n1.CCOC(=O)/C=C/c1cncc(-c2cc(C)cc(C)c2)n1.Cc1cc(C)cc(-c2cncc(/C=C(\Br)c3cnccn3)n2)c1.Cc1cc(C)cc(-c2cncc(/C=C(\C(N)=O)c3cncnc3)n2)c1
InChIInChI=1S/C19H17N5O.C18H15BrN4.C17H17BrN2O2.C17H18N2O2/c1-12-3-13(2)5-14(4-12)18-10-21-9-16(24-18)6-17(19(20)25)15-7-22-11-23-8-15;1-12-5-13(2)7-14(6-12)17-10-21-9-15(23-17)8-16(19)18-11-20-3-4-22-18;1-4-22-17(21)15(18)8-14-9-19-10-16(20-14)13-6-11(2)5-12(3)7-13;1-4-21-17(20)6-5-15-10-18-11-16(19-15)14-8-12(2)7-13(3)9-14/h3-11H,1-2H3,(H2,20,25);3-11H,1-2H3;5-10H,4H2,1-3H3;5-11H,4H2,1-3H3/b17-6-;16-8-;15-8-;6-5+
InChIKeyMFJCQCIYHYZIAU-OMHQWRKXSA-N
MW1342.21 g/mol
LogP14.42
Rot. Bonds15

About 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate

2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate (PubChem CID 159550778) has the molecular formula C71H67Br2N13O5 and a molecular weight of 1342.21 g/mol. Its IUPAC name is 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate.

Molecular Properties

Compound Name2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate
PubChem CID159550778
Molecular FormulaC71H67Br2N13O5
Molecular Weight1342.21 g/mol
Exact Mass1339.38
IUPAC Name2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(Br)=C/c1cncc(-c2cc(C)cc(C)c2)n1.CCOC(=O)/C=C/c1cncc(-c2cc(C)cc(C)c2)n1.Cc1cc(C)cc(-c2cncc(/C=C(\Br)c3cnccn3)n2)c1.Cc1cc(C)cc(-c2cncc(/C=C(\C(N)=O)c3cncnc3)n2)c1
InChIInChI=1S/C19H17N5O.C18H15BrN4.C17H17BrN2O2.C17H18N2O2/c1-12-3-13(2)5-14(4-12)18-10-21-9-16(24-18)6-17(19(20)25)15-7-22-11-23-8-15;1-12-5-13(2)7-14(6-12)17-10-21-9-15(23-17)8-16(19)18-11-20-3-4-22-18;1-4-22-17(21)15(18)8-14-9-19-10-16(20-14)13-6-11(2)5-12(3)7-13;1-4-21-17(20)6-5-15-10-18-11-16(19-15)14-8-12(2)7-13(3)9-14/h3-11H,1-2H3,(H2,20,25);3-11H,1-2H3;5-10H,4H2,1-3H3;5-11H,4H2,1-3H3/b17-6-;16-8-;15-8-;6-5+
InChIKeyMFJCQCIYHYZIAU-OMHQWRKXSA-N
XLogP14.42
TPSA250.37 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001342.21
LogP ≤ 514.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate?
The IUPAC name of 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate (CID 159550778) is 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate.
What is the SMILES notation for 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate?
The canonical SMILES for 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate is CCOC(=O)/C(Br)=C/c1cncc(-c2cc(C)cc(C)c2)n1.CCOC(=O)/C=C/c1cncc(-c2cc(C)cc(C)c2)n1.Cc1cc(C)cc(-c2cncc(/C=C(\Br)c3cnccn3)n2)c1.Cc1cc(C)cc(-c2cncc(/C=C(\C(N)=O)c3cncnc3)n2)c1.
What is the InChIKey of 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate?
The InChIKey is MFJCQCIYHYZIAU-OMHQWRKXSA-N. The full InChI is InChI=1S/C19H17N5O.C18H15BrN4.C17H17BrN2O2.C17H18N2O2/c1-12-3-13(2)5-14(4-12)18-10-21-9-16(24-18)6-17(19(20)25)15-7-22-11-23-8-15;1-12-5-13(2)7-14(6-12)17-10-21-9-15(23-17)8-16(19)18-11-20-3-4-22-18;1-4-22-17(21)15(18)8-14-9-19-10-16(20-14)13-6-11(2)5-12(3)7-13;1-4-21-17(20)6-5-15-10-18-11-16(19-15)14-8-12(2)7-13(3)9-14/h3-11H,1-2H3,(H2,20,25);3-11H,1-2H3;5-10H,4H2,1-3H3;5-11H,4H2,1-3H3/b17-6-;16-8-;15-8-;6-5+.
What are the key properties of 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate?
2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate has a molecular weight of 1342.21 g/mol, XLogP of 14.42, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-bromo-2-pyrazin-2-ylethenyl]-6-(3,5-dimethylphenyl)pyrazine;(Z)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enamide;ethyl (Z)-2-bromo-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate;ethyl (E)-3-[6-(3,5-dimethylphenyl)pyrazin-2-yl]prop-2-enoate is sourced from PubChem (CID 159550778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).