3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one

C17H20FN3O2 — CID 72949118

IUPAC3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(O)CC3)c(F)c2)c(C)n1
InChIInChI=1S/C17H20FN3O2/c1-11-9-17(23)21(12(2)19-11)13-3-4-16(15(18)10-13)20-7-5-14(22)6-8-20/h3-4,9-10,14,22H,5-8H2,1-2H3
InChIKeyCKYKYZFBSZAYCF-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.95
Rot. Bonds2

About 3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one

3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 72949118) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID72949118
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3CCC(O)CC3)c(F)c2)c(C)n1
InChIInChI=1S/C17H20FN3O2/c1-11-9-17(23)21(12(2)19-11)13-3-4-16(15(18)10-13)20-7-5-14(22)6-8-20/h3-4,9-10,14,22H,5-8H2,1-2H3
InChIKeyCKYKYZFBSZAYCF-UHFFFAOYSA-N
XLogP1.95
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one (CID 72949118) is 3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3CCC(O)CC3)c(F)c2)c(C)n1.
What is the InChIKey of 3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is CKYKYZFBSZAYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-11-9-17(23)21(12(2)19-11)13-3-4-16(15(18)10-13)20-7-5-14(22)6-8-20/h3-4,9-10,14,22H,5-8H2,1-2H3.
What are the key properties of 3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one?
3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 317.36 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 72949118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).