1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone

C21H22FN5O2 — CID 167370486

IUPAC1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3ncc(C)o3)n2)C1
InChIInChI=1S/C21H22FN5O2/c1-13-11-23-21(29-13)18-10-19(24-17-7-3-6-16(22)9-17)26-20(25-18)15-5-4-8-27(12-15)14(2)28/h3,6-7,9-11,15H,4-5,8,12H2,1-2H3,(H,24,25,26)
InChIKeyZUGDJCDDCNWXDV-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.05
Rot. Bonds4

About 1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone

1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 167370486) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID167370486
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3ncc(C)o3)n2)C1
InChIInChI=1S/C21H22FN5O2/c1-13-11-23-21(29-13)18-10-19(24-17-7-3-6-16(22)9-17)26-20(25-18)15-5-4-8-27(12-15)14(2)28/h3,6-7,9-11,15H,4-5,8,12H2,1-2H3,(H,24,25,26)
InChIKeyZUGDJCDDCNWXDV-UHFFFAOYSA-N
XLogP4.05
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 167370486) is 1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2nc(Nc3cccc(F)c3)cc(-c3ncc(C)o3)n2)C1.
What is the InChIKey of 1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is ZUGDJCDDCNWXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-11-23-21(29-13)18-10-19(24-17-7-3-6-16(22)9-17)26-20(25-18)15-5-4-8-27(12-15)14(2)28/h3,6-7,9-11,15H,4-5,8,12H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone?
1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 395.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3-fluoroanilino)-6-(5-methyl-1,3-oxazol-2-yl)pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167370486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).