4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile

C19H23N5S — CID 91810394

IUPAC4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile
SMILESCSc1nccc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C19H23N5S/c1-23(14-16-5-3-15(13-20)4-6-16)17-8-11-24(12-9-17)18-7-10-21-19(22-18)25-2/h3-7,10,17H,8-9,11-12,14H2,1-2H3
InChIKeyBNIWFONQLUMHJS-UHFFFAOYSA-N
MW353.50 g/mol
LogP3.17
Rot. Bonds5

About 4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile

4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile (PubChem CID 91810394) has the molecular formula C19H23N5S and a molecular weight of 353.50 g/mol. Its IUPAC name is 4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile
PubChem CID91810394
Molecular FormulaC19H23N5S
Molecular Weight353.50 g/mol
Exact Mass353.17
IUPAC Name4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile
SMILESCSc1nccc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)n1
InChIInChI=1S/C19H23N5S/c1-23(14-16-5-3-15(13-20)4-6-16)17-8-11-24(12-9-17)18-7-10-21-19(22-18)25-2/h3-7,10,17H,8-9,11-12,14H2,1-2H3
InChIKeyBNIWFONQLUMHJS-UHFFFAOYSA-N
XLogP3.17
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile (CID 91810394) is 4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile is CSc1nccc(N2CCC(N(C)Cc3ccc(C#N)cc3)CC2)n1.
What is the InChIKey of 4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is BNIWFONQLUMHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S/c1-23(14-16-5-3-15(13-20)4-6-16)17-8-11-24(12-9-17)18-7-10-21-19(22-18)25-2/h3-7,10,17H,8-9,11-12,14H2,1-2H3.
What are the key properties of 4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile?
4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 353.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 91810394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).