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

C19H23FN4O — CID 53140086

IUPAC1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C19H23FN4O/c1-2-5-18(25)24-11-4-6-14(13-24)17-9-10-21-19(23-17)22-16-8-3-7-15(20)12-16/h3,7-10,12,14H,2,4-6,11,13H2,1H3,(H,21,22,23)
InChIKeyMVYTWVUWBVLHSV-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.87
Rot. Bonds5

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

1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one (PubChem CID 53140086) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
PubChem CID53140086
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C19H23FN4O/c1-2-5-18(25)24-11-4-6-14(13-24)17-9-10-21-19(23-17)22-16-8-3-7-15(20)12-16/h3,7-10,12,14H,2,4-6,11,13H2,1H3,(H,21,22,23)
InChIKeyMVYTWVUWBVLHSV-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one (CID 53140086) is 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1.
What is the InChIKey of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
The InChIKey is MVYTWVUWBVLHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-2-5-18(25)24-11-4-6-14(13-24)17-9-10-21-19(23-17)22-16-8-3-7-15(20)12-16/h3,7-10,12,14H,2,4-6,11,13H2,1H3,(H,21,22,23).
What are the key properties of 1-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one?
1-[3-[2-(3-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-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 53140086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).