1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one

C19H23FN4O — CID 53140052

IUPAC1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C19H23FN4O/c1-2-4-18(25)24-12-3-5-14(13-24)17-10-11-21-19(23-17)22-16-8-6-15(20)7-9-16/h6-11,14H,2-5,12-13H2,1H3,(H,21,22,23)
InChIKeySUXRNRPCKHVDDB-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.87
Rot. Bonds5

About 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one

1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one (PubChem CID 53140052) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
PubChem CID53140052
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1
InChIInChI=1S/C19H23FN4O/c1-2-4-18(25)24-12-3-5-14(13-24)17-10-11-21-19(23-17)22-16-8-6-15(20)7-9-16/h6-11,14H,2-5,12-13H2,1H3,(H,21,22,23)
InChIKeySUXRNRPCKHVDDB-UHFFFAOYSA-N
XLogP3.87
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53140033
3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95838020
2-cyclohexyl-1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 53140070
(2-fluorophenyl)-[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 53139994
1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 53140068
2-amino-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95842808
2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95842844
[(3R)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 95094465
[3-[2-(4-methylanilino)pyrimidin-4-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 53139999
2-(4-methoxyphenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95837849
4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094460
3-phenyl-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125017259

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one (CID 53140052) is 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(c2ccnc(Nc3ccc(F)cc3)n2)C1.
What is the InChIKey of 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The InChIKey is SUXRNRPCKHVDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-2-4-18(25)24-12-3-5-14(13-24)17-10-11-21-19(23-17)22-16-8-6-15(20)7-9-16/h6-11,14H,2-5,12-13H2,1H3,(H,21,22,23).
What are the key properties of 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one has a molecular weight of 342.42 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 53140052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).