2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile

C17H15N5OS — CID 51079100

IUPAC2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
SMILESCc1cc(C)nc(SCC(=O)C(C#N)c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C17H15N5OS/c1-10-7-11(2)20-17(19-10)24-9-15(23)12(8-18)16-21-13-5-3-4-6-14(13)22-16/h3-7,12H,9H2,1-2H3,(H,21,22)
InChIKeyTXHAUGOLCWPANV-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.94
Rot. Bonds5

About 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile

2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile (PubChem CID 51079100) has the molecular formula C17H15N5OS and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
PubChem CID51079100
Molecular FormulaC17H15N5OS
Molecular Weight337.41 g/mol
Exact Mass337.10
IUPAC Name2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile
SMILESCc1cc(C)nc(SCC(=O)C(C#N)c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C17H15N5OS/c1-10-7-11(2)20-17(19-10)24-9-15(23)12(8-18)16-21-13-5-3-4-6-14(13)22-16/h3-7,12H,9H2,1-2H3,(H,21,22)
InChIKeyTXHAUGOLCWPANV-UHFFFAOYSA-N
XLogP2.94
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329
4-(1H-benzimidazol-2-ylsulfanyl)-3-oxo-2-phenylbutanenitrile
CID 4826206
2-(1H-benzimidazol-2-yl)-3-oxooctanenitrile
CID 47108252
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-hydroxybut-2-enenitrile
CID 3511394
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 43021407
[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 40578201
4-[[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanylmethyl]benzonitrile
CID 47052775
2-(1H-benzimidazol-2-yl)-3-oxo-4-phenoxybutanenitrile
CID 4157814
(2S)-2-(1H-benzimidazol-2-yl)-4-naphthalen-1-yl-3-oxobutanenitrile
CID 2376701
2-(1H-benzimidazol-2-yl)-4-(4-methoxyphenyl)-3-oxobutanenitrile
CID 86977594
N-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]-N-methylbenzamide
CID 86981705

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile (CID 51079100) is 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile is Cc1cc(C)nc(SCC(=O)C(C#N)c2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile?
The InChIKey is TXHAUGOLCWPANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS/c1-10-7-11(2)20-17(19-10)24-9-15(23)12(8-18)16-21-13-5-3-4-6-14(13)22-16/h3-7,12H,9H2,1-2H3,(H,21,22).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile?
2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile has a molecular weight of 337.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-oxobutanenitrile is sourced from PubChem (CID 51079100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).