3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile

C21H18N4O — CID 53183390

IUPAC3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCCn3cc(-c4cccc(C#N)c4)nc32)cc1
InChIInChI=1S/C21H18N4O/c1-15-6-8-17(9-7-15)20(26)25-11-3-10-24-14-19(23-21(24)25)18-5-2-4-16(12-18)13-22/h2,4-9,12,14H,3,10-11H2,1H3
InChIKeyLBHWDSFGWOQMTI-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.78
Rot. Bonds2

About 3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile

3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile (PubChem CID 53183390) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
PubChem CID53183390
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile
SMILESCc1ccc(C(=O)N2CCCn3cc(-c4cccc(C#N)c4)nc32)cc1
InChIInChI=1S/C21H18N4O/c1-15-6-8-17(9-7-15)20(26)25-11-3-10-24-14-19(23-21(24)25)18-5-2-4-16(12-18)13-22/h2,4-9,12,14H,3,10-11H2,1H3
InChIKeyLBHWDSFGWOQMTI-UHFFFAOYSA-N
XLogP3.78
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile (CID 53183390) is 3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile is Cc1ccc(C(=O)N2CCCn3cc(-c4cccc(C#N)c4)nc32)cc1.
What is the InChIKey of 3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is LBHWDSFGWOQMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-15-6-8-17(9-7-15)20(26)25-11-3-10-24-14-19(23-21(24)25)18-5-2-4-16(12-18)13-22/h2,4-9,12,14H,3,10-11H2,1H3.
What are the key properties of 3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile?
3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-methylbenzoyl)-6,7-dihydro-5H-imidazo[1,2-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 53183390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).