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

C20H21N4OS+ — CID 9327147

IUPAC2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1sc2nc(C[NH+]3CCCC3)nc(Oc3ccccc3C#N)c2c1C
InChIInChI=1S/C20H20N4OS/c1-13-14(2)26-20-18(13)19(25-16-8-4-3-7-15(16)11-21)22-17(23-20)12-24-9-5-6-10-24/h3-4,7-8H,5-6,9-10,12H2,1-2H3/p+1
InChIKeyFVXMSLCDWBHLKP-UHFFFAOYSA-O
MW365.48 g/mol
LogP3.15
Rot. Bonds4

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

2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile (PubChem CID 9327147) has the molecular formula C20H21N4OS+ and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
PubChem CID9327147
Molecular FormulaC20H21N4OS+
Molecular Weight365.48 g/mol
Exact Mass365.14
IUPAC Name2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile
SMILESCc1sc2nc(C[NH+]3CCCC3)nc(Oc3ccccc3C#N)c2c1C
InChIInChI=1S/C20H20N4OS/c1-13-14(2)26-20-18(13)19(25-16-8-4-3-7-15(16)11-21)22-17(23-20)12-24-9-5-6-10-24/h3-4,7-8H,5-6,9-10,12H2,1-2H3/p+1
InChIKeyFVXMSLCDWBHLKP-UHFFFAOYSA-O
XLogP3.15
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile (CID 9327147) is 2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile is Cc1sc2nc(C[NH+]3CCCC3)nc(Oc3ccccc3C#N)c2c1C.
What is the InChIKey of 2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is FVXMSLCDWBHLKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4OS/c1-13-14(2)26-20-18(13)19(25-16-8-4-3-7-15(16)11-21)22-17(23-20)12-24-9-5-6-10-24/h3-4,7-8H,5-6,9-10,12H2,1-2H3/p+1.
What are the key properties of 2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile?
2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 365.48 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-dimethyl-2-(pyrrolidin-1-ium-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 9327147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).