3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C18H19FN4O — CID 155980403

IUPAC3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCc1cc(N2CCC(c3noc4cc(F)ccc34)CC2)nc(C)n1
InChIInChI=1S/C18H19FN4O/c1-11-9-17(21-12(2)20-11)23-7-5-13(6-8-23)18-15-4-3-14(19)10-16(15)24-22-18/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyMNJDDWWCPISJPJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.76
Rot. Bonds2

About 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 155980403) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID155980403
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCc1cc(N2CCC(c3noc4cc(F)ccc34)CC2)nc(C)n1
InChIInChI=1S/C18H19FN4O/c1-11-9-17(21-12(2)20-11)23-7-5-13(6-8-23)18-15-4-3-14(19)10-16(15)24-22-18/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyMNJDDWWCPISJPJ-UHFFFAOYSA-N
XLogP3.76
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 155980403) is 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole is Cc1cc(N2CCC(c3noc4cc(F)ccc34)CC2)nc(C)n1.
What is the InChIKey of 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is MNJDDWWCPISJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-11-9-17(21-12(2)20-11)23-7-5-13(6-8-23)18-15-4-3-14(19)10-16(15)24-22-18/h3-4,9-10,13H,5-8H2,1-2H3.
What are the key properties of 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 326.38 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 155980403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).