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

C19H16N4OS — CID 53183395

IUPAC3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
SMILESCc1ccsc1C(=O)N1CCCn2cc(-c3cccc(C#N)c3)nc21
InChIInChI=1S/C19H16N4OS/c1-13-6-9-25-17(13)18(24)23-8-3-7-22-12-16(21-19(22)23)15-5-2-4-14(10-15)11-20/h2,4-6,9-10,12H,3,7-8H2,1H3
InChIKeyQLVWAQSYQHZXKM-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.84
Rot. Bonds2

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

3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile (PubChem CID 53183395) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
PubChem CID53183395
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
SMILESCc1ccsc1C(=O)N1CCCn2cc(-c3cccc(C#N)c3)nc21
InChIInChI=1S/C19H16N4OS/c1-13-6-9-25-17(13)18(24)23-8-3-7-22-12-16(21-19(22)23)15-5-2-4-14(10-15)11-20/h2,4-6,9-10,12H,3,7-8H2,1H3
InChIKeyQLVWAQSYQHZXKM-UHFFFAOYSA-N
XLogP3.84
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile (CID 53183395) is 3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile is Cc1ccsc1C(=O)N1CCCn2cc(-c3cccc(C#N)c3)nc21.
What is the InChIKey of 3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is QLVWAQSYQHZXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-13-6-9-25-17(13)18(24)23-8-3-7-22-12-16(21-19(22)23)15-5-2-4-14(10-15)11-20/h2,4-6,9-10,12H,3,7-8H2,1H3.
What are the key properties of 3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 348.43 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(3-methylthiophene-2-carbonyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 53183395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).