1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one

C16H16FN3O2 — CID 126562974

IUPAC1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one
SMILESO=C1CCN(c2ncc(-c3cccc(CO)c3F)cn2)CC1
InChIInChI=1S/C16H16FN3O2/c17-15-11(10-21)2-1-3-14(15)12-8-18-16(19-9-12)20-6-4-13(22)5-7-20/h1-3,8-9,21H,4-7,10H2
InChIKeyKKZUCBGFZFMKRD-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.94
Rot. Bonds3

About 1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one

1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one (PubChem CID 126562974) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one
PubChem CID126562974
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one
SMILESO=C1CCN(c2ncc(-c3cccc(CO)c3F)cn2)CC1
InChIInChI=1S/C16H16FN3O2/c17-15-11(10-21)2-1-3-14(15)12-8-18-16(19-9-12)20-6-4-13(22)5-7-20/h1-3,8-9,21H,4-7,10H2
InChIKeyKKZUCBGFZFMKRD-UHFFFAOYSA-N
XLogP1.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one?
The IUPAC name of 1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one (CID 126562974) is 1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one.
What is the SMILES notation for 1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one?
The canonical SMILES for 1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one is O=C1CCN(c2ncc(-c3cccc(CO)c3F)cn2)CC1.
What is the InChIKey of 1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one?
The InChIKey is KKZUCBGFZFMKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-15-11(10-21)2-1-3-14(15)12-8-18-16(19-9-12)20-6-4-13(22)5-7-20/h1-3,8-9,21H,4-7,10H2.
What are the key properties of 1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one?
1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one has a molecular weight of 301.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-one is sourced from PubChem (CID 126562974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).