3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one

C21H15F2N5O2 — CID 178112189

IUPAC3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one
SMILESC=Cc1cnc(-c2ccccc2)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c1=O
InChIInChI=1S/C21H15F2N5O2/c1-2-13-10-25-18(14-6-4-3-5-7-14)28(21(13)29)12-16-9-8-15(11-24-16)19-26-27-20(30-19)17(22)23/h2-11,17H,1,12H2
InChIKeyUAIWIOJJQJINQV-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.98
Rot. Bonds6

About 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one (PubChem CID 178112189) has the molecular formula C21H15F2N5O2 and a molecular weight of 407.38 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one
PubChem CID178112189
Molecular FormulaC21H15F2N5O2
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one
SMILESC=Cc1cnc(-c2ccccc2)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c1=O
InChIInChI=1S/C21H15F2N5O2/c1-2-13-10-25-18(14-6-4-3-5-7-14)28(21(13)29)12-16-9-8-15(11-24-16)19-26-27-20(30-19)17(22)23/h2-11,17H,1,12H2
InChIKeyUAIWIOJJQJINQV-UHFFFAOYSA-N
XLogP3.98
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one?
The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one (CID 178112189) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one.
What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one?
The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one is C=Cc1cnc(-c2ccccc2)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c1=O.
What is the InChIKey of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one?
The InChIKey is UAIWIOJJQJINQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O2/c1-2-13-10-25-18(14-6-4-3-5-7-14)28(21(13)29)12-16-9-8-15(11-24-16)19-26-27-20(30-19)17(22)23/h2-11,17H,1,12H2.
What are the key properties of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one?
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one has a molecular weight of 407.38 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-ethenyl-2-phenylpyrimidin-4-one is sourced from PubChem (CID 178112189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).