2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile

C19H12ClN5S — CID 46703322

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIInChI=1S/C19H12ClN5S/c20-18-13(10-21)17(12-6-2-1-3-7-12)24-19(25-18)26-11-16-22-14-8-4-5-9-15(14)23-16/h1-9H,11H2,(H,22,23)
InChIKeyFMPUMVVGQUGVBT-UHFFFAOYSA-N
MW377.86 g/mol
LogP4.84
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile (PubChem CID 46703322) has the molecular formula C19H12ClN5S and a molecular weight of 377.86 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile
PubChem CID46703322
Molecular FormulaC19H12ClN5S
Molecular Weight377.86 g/mol
Exact Mass377.05
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Cl)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIInChI=1S/C19H12ClN5S/c20-18-13(10-21)17(12-6-2-1-3-7-12)24-19(25-18)26-11-16-22-14-8-4-5-9-15(14)23-16/h1-9H,11H2,(H,22,23)
InChIKeyFMPUMVVGQUGVBT-UHFFFAOYSA-N
XLogP4.84
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.86
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 5066947
2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137206090
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride
CID 163329153
4-(1H-benzimidazol-2-yl)butanenitrile
CID 12683083
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-fluorophenyl)-6-phenylpyrimidin-4-amine
CID 118709723
2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1342803
4-chloro-6-phenyl-2-pyrimidin-5-ylpyrimidine-5-carbonitrile
CID 135388050
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-1H-pyrimidin-6-one
CID 135423688
2-(1H-benzimidazol-2-yl)-3-phenylquinoxaline-5,6-dicarbonitrile
CID 132514774
S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide
CID 45109754
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile (CID 46703322) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile is N#Cc1c(Cl)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is FMPUMVVGQUGVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5S/c20-18-13(10-21)17(12-6-2-1-3-7-12)24-19(25-18)26-11-16-22-14-8-4-5-9-15(14)23-16/h1-9H,11H2,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 377.86 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 46703322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).