4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

C17H20N6OS — CID 163350376

IUPAC4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(Oc3nc(C)cnc3C)CC2)n1
InChIInChI=1S/C17H20N6OS/c1-11-9-19-12(2)16(21-11)24-14-4-6-23(7-5-14)15-13(8-18)10-20-17(22-15)25-3/h9-10,14H,4-7H2,1-3H3
InChIKeyOZQMTZSGGQCGKQ-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.52
Rot. Bonds4

About 4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile

4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 163350376) has the molecular formula C17H20N6OS and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID163350376
Molecular FormulaC17H20N6OS
Molecular Weight356.46 g/mol
Exact Mass356.14
IUPAC Name4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1ncc(C#N)c(N2CCC(Oc3nc(C)cnc3C)CC2)n1
InChIInChI=1S/C17H20N6OS/c1-11-9-19-12(2)16(21-11)24-14-4-6-23(7-5-14)15-13(8-18)10-20-17(22-15)25-3/h9-10,14H,4-7H2,1-3H3
InChIKeyOZQMTZSGGQCGKQ-UHFFFAOYSA-N
XLogP2.52
TPSA87.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 163350376) is 4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1ncc(C#N)c(N2CCC(Oc3nc(C)cnc3C)CC2)n1.
What is the InChIKey of 4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is OZQMTZSGGQCGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS/c1-11-9-19-12(2)16(21-11)24-14-4-6-23(7-5-14)15-13(8-18)10-20-17(22-15)25-3/h9-10,14H,4-7H2,1-3H3.
What are the key properties of 4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 356.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,6-dimethylpyrazin-2-yl)oxypiperidin-1-yl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163350376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).