3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile

C22H25N4OS+ — CID 9194917

IUPAC3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1sc2nc(C[NH+]3CCC(C)CC3)nc(Oc3cccc(C#N)c3)c2c1C
InChIInChI=1S/C22H24N4OS/c1-14-7-9-26(10-8-14)13-19-24-21(20-15(2)16(3)28-22(20)25-19)27-18-6-4-5-17(11-18)12-23/h4-6,11,14H,7-10,13H2,1-3H3/p+1
InChIKeyPGYNETQFQLLOIN-UHFFFAOYSA-O
MW393.54 g/mol
LogP3.79
Rot. Bonds4

About 3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile

3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 9194917) has the molecular formula C22H25N4OS+ and a molecular weight of 393.54 g/mol. Its IUPAC name is 3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
PubChem CID9194917
Molecular FormulaC22H25N4OS+
Molecular Weight393.54 g/mol
Exact Mass393.17
IUPAC Name3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1sc2nc(C[NH+]3CCC(C)CC3)nc(Oc3cccc(C#N)c3)c2c1C
InChIInChI=1S/C22H24N4OS/c1-14-7-9-26(10-8-14)13-19-24-21(20-15(2)16(3)28-22(20)25-19)27-18-6-4-5-17(11-18)12-23/h4-6,11,14H,7-10,13H2,1-3H3/p+1
InChIKeyPGYNETQFQLLOIN-UHFFFAOYSA-O
XLogP3.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile (CID 9194917) is 3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile is Cc1sc2nc(C[NH+]3CCC(C)CC3)nc(Oc3cccc(C#N)c3)c2c1C.
What is the InChIKey of 3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is PGYNETQFQLLOIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4OS/c1-14-7-9-26(10-8-14)13-19-24-21(20-15(2)16(3)28-22(20)25-19)27-18-6-4-5-17(11-18)12-23/h4-6,11,14H,7-10,13H2,1-3H3/p+1.
What are the key properties of 3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile?
3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 393.54 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethyl-2-[(4-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 9194917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).