3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile

C16H12N4S — CID 3234840

IUPAC3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIInChI=1S/C16H12N4S/c17-9-12-3-1-4-13(7-12)15-8-16(20-11-19-15)18-10-14-5-2-6-21-14/h1-8,11H,10H2,(H,18,19,20)
InChIKeyFUTVXLVRHFUBJI-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.69
Rot. Bonds4

About 3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile

3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile (PubChem CID 3234840) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile
PubChem CID3234840
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(NCc3cccs3)ncn2)c1
InChIInChI=1S/C16H12N4S/c17-9-12-3-1-4-13(7-12)15-8-16(20-11-19-15)18-10-14-5-2-6-21-14/h1-8,11H,10H2,(H,18,19,20)
InChIKeyFUTVXLVRHFUBJI-UHFFFAOYSA-N
XLogP3.69
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile (CID 3234840) is 3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2cc(NCc3cccs3)ncn2)c1.
What is the InChIKey of 3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile?
The InChIKey is FUTVXLVRHFUBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c17-9-12-3-1-4-13(7-12)15-8-16(20-11-19-15)18-10-14-5-2-6-21-14/h1-8,11H,10H2,(H,18,19,20).
What are the key properties of 3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile?
3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile has a molecular weight of 292.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(thiophen-2-ylmethylamino)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 3234840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).