4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile

C18H20N4O3S — CID 122258202

IUPAC4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)nc(OC2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C18H20N4O3S/c1-13-10-14(2)21-18(20-13)25-16-4-3-9-22(12-16)26(23,24)17-7-5-15(11-19)6-8-17/h5-8,10,16H,3-4,9,12H2,1-2H3
InChIKeyUOIMMORCNLWFBQ-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.20
Rot. Bonds4

About 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile

4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile (PubChem CID 122258202) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile
PubChem CID122258202
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile
SMILESCc1cc(C)nc(OC2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C18H20N4O3S/c1-13-10-14(2)21-18(20-13)25-16-4-3-9-22(12-16)26(23,24)17-7-5-15(11-19)6-8-17/h5-8,10,16H,3-4,9,12H2,1-2H3
InChIKeyUOIMMORCNLWFBQ-UHFFFAOYSA-N
XLogP2.20
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258137
4,6-dimethyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]oxypyrimidine
CID 122258159
methyl N-[4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylphenyl]carbamate
CID 122258216
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258128
4-[(3R)-3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]sulfonylbenzonitrile
CID 100630089
2-[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258167
4-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]oxy-2,6-dimethylpyrimidine
CID 122260605
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 122257847
1-[4-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]sulfonylphenyl]ethanone
CID 122260596
2-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-3-yl]oxy-4,6-dimethylpyrimidine
CID 122258223
4-[3-(methylamino)piperidin-1-yl]sulfonylbenzonitrile
CID 62536756
4-(3-hydroxypiperidin-1-yl)sulfonylbenzonitrile
CID 43394264

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile (CID 122258202) is 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile is Cc1cc(C)nc(OC2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)n1.
What is the InChIKey of 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is UOIMMORCNLWFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-13-10-14(2)21-18(20-13)25-16-4-3-9-22(12-16)26(23,24)17-7-5-15(11-19)6-8-17/h5-8,10,16H,3-4,9,12H2,1-2H3.
What are the key properties of 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile?
4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 372.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 122258202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).