3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole

C12H13F2N5O — CID 175957544

IUPAC3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole
SMILESCc1cc(-c2ncon2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C12H13F2N5O/c1-8-6-9(10-15-7-20-18-10)17-11(16-8)19-4-2-12(13,14)3-5-19/h6-7H,2-5H2,1H3
InChIKeyFBWHOGFURQSQHN-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.07
Rot. Bonds2

About 3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole

3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole (PubChem CID 175957544) has the molecular formula C12H13F2N5O and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole
PubChem CID175957544
Molecular FormulaC12H13F2N5O
Molecular Weight281.27 g/mol
Exact Mass281.11
IUPAC Name3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole
SMILESCc1cc(-c2ncon2)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C12H13F2N5O/c1-8-6-9(10-15-7-20-18-10)17-11(16-8)19-4-2-12(13,14)3-5-19/h6-7H,2-5H2,1H3
InChIKeyFBWHOGFURQSQHN-UHFFFAOYSA-N
XLogP2.07
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-Difluoromethylpyrimidin-4-yl)-4-(1-pyrrolidinecarbonyl)-1,2,4-oxadiazol-5-one
CID 66740436
4-(1-Pyrrolidinecarbonyl)-3-(6-trifluoromethylpyrimidin-4-yl)-1,2,4-oxadiazol-5-one
CID 66740829
3-[4-(1,1,2,2,2-Pentafluoroethyl)pyrimidin-2-yl]-1,2,4-oxadiazole
CID 87058644
3-[2-(2-Methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,2,4-oxadiazole
CID 175789287
5-Ethyl-3-[[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 56826945
N-[(5-Isopropyl-1,2,4-oxadiazol-3-YL)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56866672
2-{4-[(5-Methyl-1,2,4-oxadiazol-3-YL)methyl]piperazin-1-YL}-4-(3,3,3-trifluoropropyl)pyrimidine
CID 56917306
3-[1-(6-Methylpyrimidin-4-yl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 95826866
4-methyl-2-[(2S)-1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-6-(trifluoromethyl)pyrimidine
CID 95827750
4-methyl-2-[(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]-6-(trifluoromethyl)pyrimidine
CID 95827751
2-N-ethyl-4-N-(1,2,4-oxadiazol-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 106411871
4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 106411890

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole (CID 175957544) is 3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole is Cc1cc(-c2ncon2)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of 3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole?
The InChIKey is FBWHOGFURQSQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O/c1-8-6-9(10-15-7-20-18-10)17-11(16-8)19-4-2-12(13,14)3-5-19/h6-7H,2-5H2,1H3.
What are the key properties of 3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole?
3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole has a molecular weight of 281.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 175957544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).