3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile

C19H16N4OS — CID 53183398

IUPAC3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn3c(n2)N(C(=O)Cc2ccsc2)CCC3)c1
InChIInChI=1S/C19H16N4OS/c20-11-14-3-1-4-16(9-14)17-12-22-6-2-7-23(19(22)21-17)18(24)10-15-5-8-25-13-15/h1,3-5,8-9,12-13H,2,6-7,10H2
InChIKeyAJQTUXBVQNLYRM-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.46
Rot. Bonds3

About 3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile

3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile (PubChem CID 53183398) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
PubChem CID53183398
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn3c(n2)N(C(=O)Cc2ccsc2)CCC3)c1
InChIInChI=1S/C19H16N4OS/c20-11-14-3-1-4-16(9-14)17-12-22-6-2-7-23(19(22)21-17)18(24)10-15-5-8-25-13-15/h1,3-5,8-9,12-13H,2,6-7,10H2
InChIKeyAJQTUXBVQNLYRM-UHFFFAOYSA-N
XLogP3.46
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile (CID 53183398) is 3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile is N#Cc1cccc(-c2cn3c(n2)N(C(=O)Cc2ccsc2)CCC3)c1.
What is the InChIKey of 3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is AJQTUXBVQNLYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c20-11-14-3-1-4-16(9-14)17-12-22-6-2-7-23(19(22)21-17)18(24)10-15-5-8-25-13-15/h1,3-5,8-9,12-13H,2,6-7,10H2.
What are the key properties of 3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 348.43 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-thiophen-3-ylacetyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 53183398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).