4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile

C18H14N4OS — CID 135727250

IUPAC4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C18H14N4OS/c1-24-12-8-6-11(7-9-12)16-13(10-19)17(23)21-18-20-14-4-2-3-5-15(14)22(16)18/h2-9,13,16H,1H3,(H,20,21,23)
InChIKeyYAYHGPBEUJIUAZ-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.44
Rot. Bonds2

About 4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile

4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (PubChem CID 135727250) has the molecular formula C18H14N4OS and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
PubChem CID135727250
Molecular FormulaC18H14N4OS
Molecular Weight334.40 g/mol
Exact Mass334.09
IUPAC Name4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C18H14N4OS/c1-24-12-8-6-11(7-9-12)16-13(10-19)17(23)21-18-20-14-4-2-3-5-15(14)22(16)18/h2-9,13,16H,1H3,(H,20,21,23)
InChIKeyYAYHGPBEUJIUAZ-UHFFFAOYSA-N
XLogP3.44
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The IUPAC name of 4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (CID 135727250) is 4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is CSc1ccc(C2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The InChIKey is YAYHGPBEUJIUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4OS/c1-24-12-8-6-11(7-9-12)16-13(10-19)17(23)21-18-20-14-4-2-3-5-15(14)22(16)18/h2-9,13,16H,1H3,(H,20,21,23).
What are the key properties of 4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile has a molecular weight of 334.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is sourced from PubChem (CID 135727250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).