2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one

C43H36F3N9O3 — CID 158894500

IUPAC2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C#N)cc1
InChIInChI=1S/C22H19F3N4O2.C21H17N5O/c1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;1-2-19(27)12-15-8-10-18(11-9-15)24-20-16(13-22)14-23-21(26-20)25-17-6-4-3-5-7-17/h3-13H,1-2H3,(H2,26,27,28,29);2-11,14H,1,12H2,(H2,23,24,25,26)/b6-3+;
InChIKeyJEQXNJKJPUAEGS-ZIKNSQGESA-N
MW783.82 g/mol
LogP9.88
Rot. Bonds14

About 2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one

2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one (PubChem CID 158894500) has the molecular formula C43H36F3N9O3 and a molecular weight of 783.82 g/mol. Its IUPAC name is 2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one.

Molecular Properties

Compound Name2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
PubChem CID158894500
Molecular FormulaC43H36F3N9O3
Molecular Weight783.82 g/mol
Exact Mass783.29
IUPAC Name2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one
SMILESC/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C#N)cc1
InChIInChI=1S/C22H19F3N4O2.C21H17N5O/c1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;1-2-19(27)12-15-8-10-18(11-9-15)24-20-16(13-22)14-23-21(26-20)25-17-6-4-3-5-7-17/h3-13H,1-2H3,(H2,26,27,28,29);2-11,14H,1,12H2,(H2,23,24,25,26)/b6-3+;
InChIKeyJEQXNJKJPUAEGS-ZIKNSQGESA-N
XLogP9.88
TPSA166.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.82
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
The IUPAC name of 2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one (CID 158894500) is 2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one.
What is the SMILES notation for 2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
The canonical SMILES for 2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one is C/C=C/C(=O)c1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(F)(F)F)c1.C=CC(=O)Cc1ccc(Nc2nc(Nc3ccccc3)ncc2C#N)cc1.
What is the InChIKey of 2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
The InChIKey is JEQXNJKJPUAEGS-ZIKNSQGESA-N. The full InChI is InChI=1S/C22H19F3N4O2.C21H17N5O/c1-3-6-19(30)14-7-4-8-15(11-14)27-20-18(22(23,24)25)13-26-21(29-20)28-16-9-5-10-17(12-16)31-2;1-2-19(27)12-15-8-10-18(11-9-15)24-20-16(13-22)14-23-21(26-20)25-17-6-4-3-5-7-17/h3-13H,1-2H3,(H2,26,27,28,29);2-11,14H,1,12H2,(H2,23,24,25,26)/b6-3+;.
What are the key properties of 2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one?
2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one has a molecular weight of 783.82 g/mol, XLogP of 9.88, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-[4-(2-oxobut-3-enyl)anilino]pyrimidine-5-carbonitrile;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one is sourced from PubChem (CID 158894500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).