1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone

C18H15BrFN5O — CID 22547511

IUPAC1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Nc3ccc(Br)cc3F)c2N)c1
InChIInChI=1S/C18H15BrFN5O/c1-10(26)11-3-2-4-13(7-11)24-17-16(21)18(23-9-22-17)25-15-6-5-12(19)8-14(15)20/h2-9H,21H2,1H3,(H2,22,23,24,25)
InChIKeyMKNNLWTXTWUEMC-UHFFFAOYSA-N
MW416.25 g/mol
LogP4.65
Rot. Bonds5

About 1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone

1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 22547511) has the molecular formula C18H15BrFN5O and a molecular weight of 416.25 g/mol. Its IUPAC name is 1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID22547511
Molecular FormulaC18H15BrFN5O
Molecular Weight416.25 g/mol
Exact Mass415.04
IUPAC Name1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2ncnc(Nc3ccc(Br)cc3F)c2N)c1
InChIInChI=1S/C18H15BrFN5O/c1-10(26)11-3-2-4-13(7-11)24-17-16(21)18(23-9-22-17)25-15-6-5-12(19)8-14(15)20/h2-9H,21H2,1H3,(H2,22,23,24,25)
InChIKeyMKNNLWTXTWUEMC-UHFFFAOYSA-N
XLogP4.65
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[5-amino-6-(2,4-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547533
1-[3-[[5-amino-6-(2,5-difluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547532
1-[3-[[5-amino-6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547514
1-[3-[[5-amino-6-(2,4-dimethylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547417
4-N-(4-bromo-2-fluorophenyl)-6-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22543522
1-[3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547424
4-N-(4-bromo-2-fluorophenyl)-6-N-(3-chloro-4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19152905
4-N-(4-bromo-2-fluorophenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152924
1-[3-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547428
1-[3-[[5-amino-6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547545
1-[3-[[5-amino-6-(butan-2-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547542
1-[4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19148242

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 22547511) is 1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2ncnc(Nc3ccc(Br)cc3F)c2N)c1.
What is the InChIKey of 1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is MKNNLWTXTWUEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN5O/c1-10(26)11-3-2-4-13(7-11)24-17-16(21)18(23-9-22-17)25-15-6-5-12(19)8-14(15)20/h2-9H,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 416.25 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-amino-6-(4-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 22547511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).