1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone

C19H15F3N4O — CID 112866563

IUPAC1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ccccc3C(F)(F)F)ncn2)cc1
InChIInChI=1S/C19H15F3N4O/c1-12(27)13-6-8-14(9-7-13)25-17-10-18(24-11-23-17)26-16-5-3-2-4-15(16)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyDUIFMWQXJZQASB-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.19
Rot. Bonds5

About 1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112866563) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112866563
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ccccc3C(F)(F)F)ncn2)cc1
InChIInChI=1S/C19H15F3N4O/c1-12(27)13-6-8-14(9-7-13)25-17-10-18(24-11-23-17)26-16-5-3-2-4-15(16)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyDUIFMWQXJZQASB-UHFFFAOYSA-N
XLogP5.19
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.35
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
6-N-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80763069
6-hydrazinyl-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80927860
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
N-(4-acetylphenyl)-5-[2-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 109245712
6-N-propyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80736803
1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865643
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
3-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866576
N-(4-acetylphenyl)-6-(2-fluoroanilino)pyrimidine-4-carboxamide
CID 109357824
1-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905459
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 112866563) is 1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(Nc3ccccc3C(F)(F)F)ncn2)cc1.
What is the InChIKey of 1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is DUIFMWQXJZQASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O/c1-12(27)13-6-8-14(9-7-13)25-17-10-18(24-11-23-17)26-16-5-3-2-4-15(16)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26).
What are the key properties of 1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 372.35 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112866563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).