2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile

C23H21N7S — CID 46703611

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)nc1N1CCNCC1
InChIInChI=1S/C23H21N7S/c24-14-17-21(16-6-2-1-3-7-16)28-23(29-22(17)30-12-10-25-11-13-30)31-15-20-26-18-8-4-5-9-19(18)27-20/h1-9,25H,10-13,15H2,(H,26,27)
InChIKeyBAIZIJSSZBNYQJ-UHFFFAOYSA-N
MW427.54 g/mol
LogP3.59
Rot. Bonds5

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile (PubChem CID 46703611) has the molecular formula C23H21N7S and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile
PubChem CID46703611
Molecular FormulaC23H21N7S
Molecular Weight427.54 g/mol
Exact Mass427.16
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)nc1N1CCNCC1
InChIInChI=1S/C23H21N7S/c24-14-17-21(16-6-2-1-3-7-16)28-23(29-22(17)30-12-10-25-11-13-30)31-15-20-26-18-8-4-5-9-19(18)27-20/h1-9,25H,10-13,15H2,(H,26,27)
InChIKeyBAIZIJSSZBNYQJ-UHFFFAOYSA-N
XLogP3.59
TPSA93.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-Benzyl-4-piperazin-1-yl-1H-benzimidazole
CID 45488131
4-(3,6-Dihydro-2H-pyridin-1-yl)-2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10266238
6-(4-Fluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10712643
2-Methyl-4-piperidin-1-yl-6-p-tolyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10736124
6-(3,4-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10737532
6-(3-Fluoro-phenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10783815
2-[(1H-Benzimidazol-2-ylmethyl)sulfanyl]-4,6-dimethylnicotinonitrile
CID 596156
2-amino-1-(1H-benzimidazol-2-ylmethyl)-5-phenyl-pyrrole-3-carbonitrile
CID 71450628
2-[4-(4-aminopiperidin-1-yl)-5-(3,5-dimethylphenyl)-3-pyridinyl]-3H-benzimidazole-5-carbonitrile
CID 164615920
2-Benzyl-1-[2-(dimethylamino)ethylamino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 989046
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile
CID 46703322
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-hydrazinyl-6-phenylpyrimidine-5-carbonitrile
CID 46703323

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile (CID 46703611) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCc2nc3ccccc3[nH]2)nc1N1CCNCC1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile?
The InChIKey is BAIZIJSSZBNYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7S/c24-14-17-21(16-6-2-1-3-7-16)28-23(29-22(17)30-12-10-25-11-13-30)31-15-20-26-18-8-4-5-9-19(18)27-20/h1-9,25H,10-13,15H2,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile has a molecular weight of 427.54 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-piperazin-1-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 46703611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).