4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile

C13H11N3OS — CID 81303148

IUPAC4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCOc1ccc(C#N)c(Sc2nccc(C)n2)c1
InChIInChI=1S/C13H11N3OS/c1-9-5-6-15-13(16-9)18-12-7-11(17-2)4-3-10(12)8-14/h3-7H,1-2H3
InChIKeyWSCINSYDPHLLDE-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.82
Rot. Bonds3

About 4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile

4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile (PubChem CID 81303148) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile
PubChem CID81303148
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile
SMILESCOc1ccc(C#N)c(Sc2nccc(C)n2)c1
InChIInChI=1S/C13H11N3OS/c1-9-5-6-15-13(16-9)18-12-7-11(17-2)4-3-10(12)8-14/h3-7H,1-2H3
InChIKeyWSCINSYDPHLLDE-UHFFFAOYSA-N
XLogP2.82
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyano-5-methoxyphenyl)sulfanylpyridine-4-carboxylic acid
CID 81303665
2-(2,5-dimethylphenyl)sulfanyl-4-methoxybenzonitrile
CID 81303890
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4-methylbenzonitrile
CID 62305307
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzonitrile
CID 81302751
4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol
CID 102477805
5-amino-2-(4-methylpyrimidin-2-yl)sulfanylpyridine-3-carbonitrile
CID 55053717
2-(4-methoxyphenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10778161
1-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)sulfanylpropan-2-amine
CID 62267854
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile
CID 81301506
2-(4-methoxyphenyl)sulfanyl-5-methylbenzonitrile
CID 114017345
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
CID 81302476
2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile
CID 81302652

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile?
The IUPAC name of 4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile (CID 81303148) is 4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile.
What is the SMILES notation for 4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile?
The canonical SMILES for 4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile is COc1ccc(C#N)c(Sc2nccc(C)n2)c1.
What is the InChIKey of 4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile?
The InChIKey is WSCINSYDPHLLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-9-5-6-15-13(16-9)18-12-7-11(17-2)4-3-10(12)8-14/h3-7H,1-2H3.
What are the key properties of 4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile?
4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(4-methylpyrimidin-2-yl)sulfanylbenzonitrile is sourced from PubChem (CID 81303148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).