(E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate

C96H57BrF30N18O7 — CID 158198158

About (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate

(E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate (PubChem CID 158198158) has the molecular formula C96H57BrF30N18O7 and a molecular weight of 2224.47 g/mol. Its IUPAC name is (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

• Compound Name: (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate
• PubChem CID: 158198158
• Molecular Formula: C96H57BrF30N18O7
• Molecular Weight: 2224.47 g/mol
• Exact Mass: 2222.34
• IUPAC Name: (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate
• SMILES: CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.CC(=O)/C(=C/c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.CC(=O)/C(=C/c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.COC(=O)/C(=C/c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.COC(=O)/C(Br)=C/c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C20H12F6N4O2.3C20H12F6N4O.C16H9BrF6N2O2/c1-32-18(31)16(12-6-28-10-29-7-12)5-15-8-27-9-17(30-15)11-2-13(19(21,22)23)4-14(3-11)20(24,25)26;1-11(31)17(13-6-28-10-29-7-13)5-16-8-27-9-18(30-16)12-2-14(19(21,22)23)4-15(3-12)20(24,25)26;1-11(31)16(13-8-27-10-28-9-13)7-18-29-3-2-17(30-18)12-4-14(19(21,22)23)6-15(5-12)20(24,25)26;1-11(31)17(13-8-27-10-28-9-13)7-16-2-3-29-18(30-16)12-4-14(19(21,22)23)6-15(5-12)20(24,25)26;1-27-14(26)12(17)5-11-6-24-7-13(25-11)8-2-9(15(18,19)20)4-10(3-8)16(21,22)23/h2-10H,1H3;3*2-10H,1H3;2-7H,1H3/b16-5+;17-5-;16-7-;17-7-;12-5-
• InChIKey: GAPFBXJSQNVIOP-XMKRJKFFSA-N
• XLogP: 25.08
• TPSA: 335.83 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.47
LogP ≤ 5	25.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate?

The IUPAC name of (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate (CID 158198158) is (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate.

What is the SMILES notation for (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate?

The canonical SMILES for (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.CC(=O)/C(=C/c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.CC(=O)/C(=C/c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.COC(=O)/C(=C/c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.COC(=O)/C(Br)=C/c1cncc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.

What is the InChIKey of (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate?

The InChIKey is GAPFBXJSQNVIOP-XMKRJKFFSA-N. The full InChI is InChI=1S/C20H12F6N4O2.3C20H12F6N4O.C16H9BrF6N2O2/c1-32-18(31)16(12-6-28-10-29-7-12)5-15-8-27-9-17(30-15)11-2-13(19(21,22)23)4-14(3-11)20(24,25)26;1-11(31)17(13-6-28-10-29-7-13)5-16-8-27-9-18(30-16)12-2-14(19(21,22)23)4-15(3-12)20(24,25)26;1-11(31)16(13-8-27-10-28-9-13)7-18-29-3-2-17(30-18)12-4-14(19(21,22)23)6-15(5-12)20(24,25)26;1-11(31)17(13-8-27-10-28-9-13)7-16-2-3-29-18(30-16)12-4-14(19(21,22)23)6-15(5-12)20(24,25)26;1-27-14(26)12(17)5-11-6-24-7-13(25-11)8-2-9(15(18,19)20)4-10(3-8)16(21,22)23/h2-10H,1H3;3*2-10H,1H3;2-7H,1H3/b16-5+;17-5-;16-7-;17-7-;12-5-.

What are the key properties of (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate?

(E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate has a molecular weight of 2224.47 g/mol, XLogP of 25.08, 19 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(E)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-3-pyrimidin-5-ylbut-3-en-2-one;methyl (Z)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-bromoprop-2-enoate;methyl (E)-3-[6-[3,5-bis(trifluoromethyl)phenyl]pyrazin-2-yl]-2-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 158198158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).