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

C95H56BrF30N19O6 — CID 159658331

IUPAC(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate
SMILESCC(=O)/C(=C/c1ccnc(-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.CC(=O)/C(=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.COC(=O)/C(Br)=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.NC(=O)/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/3C20H12F6N4O.C19H11F6N5O.C16H9BrF6N2O2/c2*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;20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)17-29-2-1-14(30-17)6-15(16(26)31)11-7-27-9-28-8-11;1-27-14(26)11(17)7-13-24-3-2-12(25-13)8-4-9(15(18,19)20)6-10(5-8)16(21,22)23/h3*2-10H,1H3;1-9H,(H2,26,31);2-7H,1H3/b16-7+;16-7-;17-7-;15-6-;11-7+
InChIKeyMSLQHDSGYFVJGL-AXSOCCCSSA-N
MW2209.46 g/mol
LogP24.39
Rot. Bonds19

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

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate (PubChem CID 159658331) has the molecular formula C95H56BrF30N19O6 and a molecular weight of 2209.46 g/mol. Its IUPAC name is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate.

Molecular Properties

Compound Name(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate
PubChem CID159658331
Molecular FormulaC95H56BrF30N19O6
Molecular Weight2209.46 g/mol
Exact Mass2207.34
IUPAC Name(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate
SMILESCC(=O)/C(=C/c1ccnc(-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.CC(=O)/C(=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.COC(=O)/C(Br)=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.NC(=O)/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1
InChIInChI=1S/3C20H12F6N4O.C19H11F6N5O.C16H9BrF6N2O2/c2*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;20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)17-29-2-1-14(30-17)6-15(16(26)31)11-7-27-9-28-8-11;1-27-14(26)11(17)7-13-24-3-2-12(25-13)8-4-9(15(18,19)20)6-10(5-8)16(21,22)23/h3*2-10H,1H3;1-9H,(H2,26,31);2-7H,1H3/b16-7+;16-7-;17-7-;15-6-;11-7+
InChIKeyMSLQHDSGYFVJGL-AXSOCCCSSA-N
XLogP24.39
TPSA352.62 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002209.46
LogP ≤ 524.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate?
The IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate (CID 159658331) is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate.
What is the SMILES notation for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate?
The canonical SMILES for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-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/c1nccc(-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(Br)=C\c1nccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.NC(=O)/C(=C\c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cncnc1.
What is the InChIKey of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate?
The InChIKey is MSLQHDSGYFVJGL-AXSOCCCSSA-N. The full InChI is InChI=1S/3C20H12F6N4O.C19H11F6N5O.C16H9BrF6N2O2/c2*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;20-18(21,22)12-3-10(4-13(5-12)19(23,24)25)17-29-2-1-14(30-17)6-15(16(26)31)11-7-27-9-28-8-11;1-27-14(26)11(17)7-13-24-3-2-12(25-13)8-4-9(15(18,19)20)6-10(5-8)16(21,22)23/h3*2-10H,1H3;1-9H,(H2,26,31);2-7H,1H3/b16-7+;16-7-;17-7-;15-6-;11-7+.
What are the key properties of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate?
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate has a molecular weight of 2209.46 g/mol, XLogP of 24.39, 19 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-pyrimidin-5-ylbut-3-en-2-one;(Z)-4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-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;(Z)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-pyrimidin-5-ylprop-2-enamide;methyl (E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]-2-bromoprop-2-enoate is sourced from PubChem (CID 159658331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).