1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone

C19H15F3N4O — CID 112905570

IUPAC1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H15F3N4O/c1-12(27)13-3-2-4-16(11-13)24-17-9-10-23-18(26-17)25-15-7-5-14(6-8-15)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyQFMIZVQGEVDZBH-UHFFFAOYSA-N
MW372.35 g/mol
LogP5.19
Rot. Bonds5

About 1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112905570) has the molecular formula C19H15F3N4O and a molecular weight of 372.35 g/mol. Its IUPAC name is 1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112905570
Molecular FormulaC19H15F3N4O
Molecular Weight372.35 g/mol
Exact Mass372.12
IUPAC Name1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C19H15F3N4O/c1-12(27)13-3-2-4-16(11-13)24-17-9-10-23-18(26-17)25-15-7-5-14(6-8-15)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26)
InChIKeyQFMIZVQGEVDZBH-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-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
1-[3-[[4-(4-bromoanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112904442
1-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905459
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094
methyl 4-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 112905576
1-[4-[[4-(4-tert-butylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112903389
2-N-(3,5-dimethylphenyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112902638
3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide
CID 71472549
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193758

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone (CID 112905570) is 1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is QFMIZVQGEVDZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O/c1-12(27)13-3-2-4-16(11-13)24-17-9-10-23-18(26-17)25-15-7-5-14(6-8-15)19(20,21)22/h2-11H,1H3,(H2,23,24,25,26).
What are the key properties of 1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[2-[4-(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-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112905570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).