2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C19H13N5OS — CID 135869171

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)[nH]c1=O
InChIInChI=1S/C19H13N5OS/c20-10-13-17(12-6-2-1-3-7-12)23-19(24-18(13)25)26-11-16-21-14-8-4-5-9-15(14)22-16/h1-9H,11H2,(H,21,22)(H,23,24,25)
InChIKeyYBTNAGBPIWZPFA-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.48
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135869171) has the molecular formula C19H13N5OS and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135869171
Molecular FormulaC19H13N5OS
Molecular Weight359.41 g/mol
Exact Mass359.08
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)[nH]c1=O
InChIInChI=1S/C19H13N5OS/c20-10-13-17(12-6-2-1-3-7-12)23-19(24-18(13)25)26-11-16-21-14-8-4-5-9-15(14)22-16/h1-9H,11H2,(H,21,22)(H,23,24,25)
InChIKeyYBTNAGBPIWZPFA-UHFFFAOYSA-N
XLogP3.48
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135869171) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)[nH]c1=O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is YBTNAGBPIWZPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5OS/c20-10-13-17(12-6-2-1-3-7-12)23-19(24-18(13)25)26-11-16-21-14-8-4-5-9-15(14)22-16/h1-9H,11H2,(H,21,22)(H,23,24,25).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 359.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135869171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).