(E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one

C20H14F3N3O — CID 24827496

IUPAC(E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C20H14F3N3O/c21-20(22,23)18(27)11-12-24-19-25-16(14-7-3-1-4-8-14)13-17(26-19)15-9-5-2-6-10-15/h1-13H,(H,24,25,26)/b12-11+
InChIKeyAIGQTWFVIDXLTP-VAWYXSNFSA-N
MW369.35 g/mol
LogP4.87
Rot. Bonds5

About (E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one

(E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one (PubChem CID 24827496) has the molecular formula C20H14F3N3O and a molecular weight of 369.35 g/mol. Its IUPAC name is (E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
PubChem CID24827496
Molecular FormulaC20H14F3N3O
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name(E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C20H14F3N3O/c21-20(22,23)18(27)11-12-24-19-25-16(14-7-3-1-4-8-14)13-17(26-19)15-9-5-2-6-10-15/h1-13H,(H,24,25,26)/b12-11+
InChIKeyAIGQTWFVIDXLTP-VAWYXSNFSA-N
XLogP4.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
CID 14691051
3-phenylisoquinoline-1-carboxylic acid
CID 13336383
N-(4,6-diphenylpyrimidin-2-yl)propanamide
CID 11278089
1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
CID 4143702
N-hydroxy-4,6-diphenylpyrimidine-2-carboxamide
CID 164614577
3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134525
2-(tert-butylamino)-6-phenylpyrimidine-4-carboxamide
CID 58872695
[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]cyanamide
CID 10913190
2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]guanidine
CID 12519366
4,6-diphenyl-N'-propan-2-ylpyrimidine-2-carbohydrazide
CID 1361933
6-phenylpyridine-2,4-dicarboxylic acid
CID 10633973
2-[[4-(4-chloro-3-fluorophenyl)-6-phenylpyrimidin-2-yl]amino]acetic acid
CID 58134397

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one (CID 24827496) is (E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one is O=C(/C=C/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of (E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is AIGQTWFVIDXLTP-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H14F3N3O/c21-20(22,23)18(27)11-12-24-19-25-16(14-7-3-1-4-8-14)13-17(26-19)15-9-5-2-6-10-15/h1-13H,(H,24,25,26)/b12-11+.
What are the key properties of (E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one?
(E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 369.35 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4,6-diphenylpyrimidin-2-yl)amino]-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 24827496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).