1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C24H20N4O2 — CID 112905673

IUPAC1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ccnc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C24H20N4O2/c1-17(29)18-7-9-19(10-8-18)26-23-15-16-25-24(28-23)27-20-11-13-22(14-12-20)30-21-5-3-2-4-6-21/h2-16H,1H3,(H2,25,26,27,28)
InChIKeyZZYFNJMXEHCBAZ-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.96
Rot. Bonds7

About 1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112905673) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112905673
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2ccnc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIInChI=1S/C24H20N4O2/c1-17(29)18-7-9-19(10-8-18)26-23-15-16-25-24(28-23)27-20-11-13-22(14-12-20)30-21-5-3-2-4-6-21/h2-16H,1H3,(H2,25,26,27,28)
InChIKeyZZYFNJMXEHCBAZ-UHFFFAOYSA-N
XLogP5.96
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[4-(4-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905191
N-[4-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112905696
1-[4-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904443
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
2-N-(4-fluorophenyl)-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112903553
1-[4-[(4-hydrazinylpyrimidin-2-yl)amino]phenyl]ethanone
CID 94672761
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
1-[4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905111
1-[4-[[4-(2,6-diethylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903235
2-N-butyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112883119
1-[4-[[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112894525

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112905673) is 1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2ccnc(Nc3ccc(Oc4ccccc4)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is ZZYFNJMXEHCBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-17(29)18-7-9-19(10-8-18)26-23-15-16-25-24(28-23)27-20-11-13-22(14-12-20)30-21-5-3-2-4-6-21/h2-16H,1H3,(H2,25,26,27,28).
What are the key properties of 1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 396.45 g/mol, XLogP of 5.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112905673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).