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

C20H16F2N6O2 — CID 178112204

IUPAC3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one
SMILESCc1cnccc1-c1cnc(C)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c1=O
InChIInChI=1S/C20H16F2N6O2/c1-11-7-23-6-5-15(11)16-9-24-12(2)28(20(16)29)10-14-4-3-13(8-25-14)18-26-27-19(30-18)17(21)22/h3-9,17H,10H2,1-2H3
InChIKeySSQMFWXUDXMOQW-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.35
Rot. Bonds5

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

3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one (PubChem CID 178112204) has the molecular formula C20H16F2N6O2 and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one
PubChem CID178112204
Molecular FormulaC20H16F2N6O2
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one
SMILESCc1cnccc1-c1cnc(C)n(Cc2ccc(-c3nnc(C(F)F)o3)cn2)c1=O
InChIInChI=1S/C20H16F2N6O2/c1-11-7-23-6-5-15(11)16-9-24-12(2)28(20(16)29)10-14-4-3-13(8-25-14)18-26-27-19(30-18)17(21)22/h3-9,17H,10H2,1-2H3
InChIKeySSQMFWXUDXMOQW-UHFFFAOYSA-N
XLogP3.35
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one?
The IUPAC name of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one (CID 178112204) is 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one?
The canonical SMILES for 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one is Cc1cnccc1-c1cnc(C)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]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one?
The InChIKey is SSQMFWXUDXMOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O2/c1-11-7-23-6-5-15(11)16-9-24-12(2)28(20(16)29)10-14-4-3-13(8-25-14)18-26-27-19(30-18)17(21)22/h3-9,17H,10H2,1-2H3.
What are the key properties of 3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one?
3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one has a molecular weight of 410.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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]-2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-one is sourced from PubChem (CID 178112204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).