2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile

C14H11N5OS — CID 107551332

IUPAC2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile
SMILESCOc1ccc2nc(Sc3nc(C)cc(C#N)n3)[nH]c2c1
InChIInChI=1S/C14H11N5OS/c1-8-5-9(7-15)17-13(16-8)21-14-18-11-4-3-10(20-2)6-12(11)19-14/h3-6H,1-2H3,(H,18,19)
InChIKeyDFVQZIJCYFCGHU-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.69
Rot. Bonds3

About 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile

2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 107551332) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile
PubChem CID107551332
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile
SMILESCOc1ccc2nc(Sc3nc(C)cc(C#N)n3)[nH]c2c1
InChIInChI=1S/C14H11N5OS/c1-8-5-9(7-15)17-13(16-8)21-14-18-11-4-3-10(20-2)6-12(11)19-14/h3-6H,1-2H3,(H,18,19)
InChIKeyDFVQZIJCYFCGHU-UHFFFAOYSA-N
XLogP2.69
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 61295612
3-amino-4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 43518360
5-bromo-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]benzonitrile
CID 114893409
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile
CID 81301506
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
2-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-6-methoxy-1H-benzimidazole
CID 62482154
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
2-[(6-fluoro-2-pyridinyl)sulfanyl]-6-methoxy-1H-benzimidazole
CID 61228416
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
(1R)-1-[4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]phenyl]ethanol
CID 63812775
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
4-chloro-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-2-amine
CID 80735327

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile (CID 107551332) is 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile is COc1ccc2nc(Sc3nc(C)cc(C#N)n3)[nH]c2c1.
What is the InChIKey of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is DFVQZIJCYFCGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c1-8-5-9(7-15)17-13(16-8)21-14-18-11-4-3-10(20-2)6-12(11)19-14/h3-6H,1-2H3,(H,18,19).
What are the key properties of 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile?
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107551332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).