3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile

C13H11ClN4S — CID 80546842

IUPAC3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCSc1nc(Cl)cc(NCc2cccc(C#N)c2)n1
InChIInChI=1S/C13H11ClN4S/c1-19-13-17-11(14)6-12(18-13)16-8-10-4-2-3-9(5-10)7-15/h2-6H,8H2,1H3,(H,16,17,18)
InChIKeyUHZIHJDFCPQZBO-UHFFFAOYSA-N
MW290.78 g/mol
LogP3.34
Rot. Bonds4

About 3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile

3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 80546842) has the molecular formula C13H11ClN4S and a molecular weight of 290.78 g/mol. Its IUPAC name is 3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID80546842
Molecular FormulaC13H11ClN4S
Molecular Weight290.78 g/mol
Exact Mass290.04
IUPAC Name3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCSc1nc(Cl)cc(NCc2cccc(C#N)c2)n1
InChIInChI=1S/C13H11ClN4S/c1-19-13-17-11(14)6-12(18-13)16-8-10-4-2-3-9(5-10)7-15/h2-6H,8H2,1H3,(H,16,17,18)
InChIKeyUHZIHJDFCPQZBO-UHFFFAOYSA-N
XLogP3.34
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-6-chloro-2-methylsulfanylpyrimidin-4-amine
CID 4190856
3-[[(6-amino-2-pyridinyl)amino]methyl]benzonitrile
CID 80647387
6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
6-chloro-N-[(2-fluorophenyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 112724528
6-chloro-2-methylsulfanyl-N-[(4-methylsulfonylphenyl)methyl]pyrimidin-4-amine
CID 80542468
3-[[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 133409283
3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 106771724
6-N-ethyl-4-N-[(3-fluorophenyl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 80771670
3-[[(5-bromo-4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 113352961
3-[[(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80971647
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile
CID 83072628

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile (CID 80546842) is 3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile is CSc1nc(Cl)cc(NCc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is UHZIHJDFCPQZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4S/c1-19-13-17-11(14)6-12(18-13)16-8-10-4-2-3-9(5-10)7-15/h2-6H,8H2,1H3,(H,16,17,18).
What are the key properties of 3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile?
3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 290.78 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 80546842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).