1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone

C19H17FN4O — CID 112931474

IUPAC1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(C)cc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C19H17FN4O/c1-12-10-18(22-17-5-3-4-15(20)11-17)24-19(21-12)23-16-8-6-14(7-9-16)13(2)25/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyTUIGXDVVJVISCN-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.61
Rot. Bonds5

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

1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 112931474) has the molecular formula C19H17FN4O and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID112931474
Molecular FormulaC19H17FN4O
Molecular Weight336.37 g/mol
Exact Mass336.14
IUPAC Name1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2nc(C)cc(Nc3cccc(F)c3)n2)cc1
InChIInChI=1S/C19H17FN4O/c1-12-10-18(22-17-5-3-4-15(20)11-17)24-19(21-12)23-16-8-6-14(7-9-16)13(2)25/h3-11H,1-2H3,(H2,21,22,23,24)
InChIKeyTUIGXDVVJVISCN-UHFFFAOYSA-N
XLogP4.61
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-(3-fluorophenyl)-6-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112926861
1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112930619
2-N-(4-tert-butylphenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929285
1-[4-[[4-(3,5-dimethylanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 112928284
2-N-(3-fluorophenyl)-6-methyl-4-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112931850
4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112931888
N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519
2-N-(3-bromophenyl)-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931864
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
2-N-[4-(diethylamino)phenyl]-4-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931751
4-N-(2,6-dimethylphenyl)-2-N-(3-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112928394

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone (CID 112931474) is 1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2nc(C)cc(Nc3cccc(F)c3)n2)cc1.
What is the InChIKey of 1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is TUIGXDVVJVISCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O/c1-12-10-18(22-17-5-3-4-15(20)11-17)24-19(21-12)23-16-8-6-14(7-9-16)13(2)25/h3-11H,1-2H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone?
1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 336.37 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-fluoroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 112931474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).