4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile

C22H19N5OS — CID 55589350

IUPAC4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-n2c(CSc3nc(C)nc(C)c3C#N)nc3ccccc32)cc1
InChIInChI=1S/C22H19N5OS/c1-14-18(12-23)22(25-15(2)24-14)29-13-21-26-19-6-4-5-7-20(19)27(21)16-8-10-17(28-3)11-9-16/h4-11H,13H2,1-3H3
InChIKeyBZFPEGZAZHQDBX-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.60
Rot. Bonds5

About 4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile

4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile (PubChem CID 55589350) has the molecular formula C22H19N5OS and a molecular weight of 401.50 g/mol. Its IUPAC name is 4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
PubChem CID55589350
Molecular FormulaC22H19N5OS
Molecular Weight401.50 g/mol
Exact Mass401.13
IUPAC Name4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-n2c(CSc3nc(C)nc(C)c3C#N)nc3ccccc32)cc1
InChIInChI=1S/C22H19N5OS/c1-14-18(12-23)22(25-15(2)24-14)29-13-21-26-19-6-4-5-7-20(19)27(21)16-8-10-17(28-3)11-9-16/h4-11H,13H2,1-3H3
InChIKeyBZFPEGZAZHQDBX-UHFFFAOYSA-N
XLogP4.60
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 35499450
3-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 35498840
1-(4-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 166203906
4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile
CID 33229561
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35500386
1-(4-methoxyphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 35500310
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35499263
1-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 35499087
2,4-dimethyl-6-[(2-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine-5-carbonitrile
CID 87023821
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 33227599
1-(4-methoxyphenyl)-2-pyrrolidin-1-ylbenzimidazole
CID 44551198
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1-(4-methoxyphenyl)benzimidazole
CID 35500322

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile (CID 55589350) is 4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile is COc1ccc(-n2c(CSc3nc(C)nc(C)c3C#N)nc3ccccc32)cc1.
What is the InChIKey of 4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
The InChIKey is BZFPEGZAZHQDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS/c1-14-18(12-23)22(25-15(2)24-14)29-13-21-26-19-6-4-5-7-20(19)27(21)16-8-10-17(28-3)11-9-16/h4-11H,13H2,1-3H3.
What are the key properties of 4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile?
4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile has a molecular weight of 401.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyphenyl)benzimidazol-2-yl]methylsulfanyl]-2,6-dimethylpyrimidine-5-carbonitrile is sourced from PubChem (CID 55589350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).