1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C18H13F3N4O — CID 112866661

IUPAC1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(Nc3ccc(F)c(F)c3F)ncn2)c1
InChIInChI=1S/C18H13F3N4O/c1-10(26)11-3-2-4-12(7-11)24-15-8-16(23-9-22-15)25-14-6-5-13(19)17(20)18(14)21/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyGQJKFCZGJMHXHE-UHFFFAOYSA-N
MW358.32 g/mol
LogP4.58
Rot. Bonds5

About 1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112866661) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112866661
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2cc(Nc3ccc(F)c(F)c3F)ncn2)c1
InChIInChI=1S/C18H13F3N4O/c1-10(26)11-3-2-4-12(7-11)24-15-8-16(23-9-22-15)25-14-6-5-13(19)17(20)18(14)21/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyGQJKFCZGJMHXHE-UHFFFAOYSA-N
XLogP4.58
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865643
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
1-[3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865840
1-[3-[[4-methyl-6-(2,3,4-trifluoroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112931428
1-[3-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865510
1-[3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866236
N-[3-[[6-(2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112865645
methyl 3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]benzoate
CID 112866713
1-[3-[[6-(cycloheptylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112863902
1-[3-[[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112877826
N-[3-[[6-(3-acetamidoanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112866710
6-N-(3,4-dimethoxyphenyl)-4-N-(2,3,4-trifluorophenyl)pyrimidine-4,6-diamine
CID 112866558

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112866661) is 1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2cc(Nc3ccc(F)c(F)c3F)ncn2)c1.
What is the InChIKey of 1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is GQJKFCZGJMHXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c1-10(26)11-3-2-4-12(7-11)24-15-8-16(23-9-22-15)25-14-6-5-13(19)17(20)18(14)21/h2-9H,1H3,(H2,22,23,24,25).
What are the key properties of 1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 358.32 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[6-(2,3,4-trifluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112866661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).