3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile

C13H11ClN4 — CID 55141171

IUPAC3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cc(Cl)ncn1
InChIInChI=1S/C13H11ClN4/c1-18(13-6-12(14)16-9-17-13)8-11-4-2-3-10(5-11)7-15/h2-6,9H,8H2,1H3
InChIKeyJHMYYSPCFFSLDN-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.64
Rot. Bonds3

About 3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile

3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile (PubChem CID 55141171) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile
PubChem CID55141171
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cc(Cl)ncn1
InChIInChI=1S/C13H11ClN4/c1-18(13-6-12(14)16-9-17-13)8-11-4-2-3-10(5-11)7-15/h2-6,9H,8H2,1H3
InChIKeyJHMYYSPCFFSLDN-UHFFFAOYSA-N
XLogP2.64
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[methyl-(4-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 62968974
3-[[(6-chloro-5-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 63728710
3-[[methyl-(6-oxo-1H-pyrimidin-4-yl)amino]methyl]benzonitrile
CID 137015999
3-[[(5-fluoro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 62968970
3-[[(3,5-dichloro-2-pyridinyl)-methylamino]methyl]benzonitrile
CID 55025705
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
6-[(3-fluorophenyl)methyl-methylamino]pyrimidine-4-carbonitrile
CID 115143017
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648
4-[(6-chloropyrimidin-4-yl)-methylamino]benzonitrile
CID 62982188
N-[(3-chlorophenyl)methyl]-6-fluoro-N-methylpyrimidin-4-amine
CID 115416604
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[[(6-hydrazinyl-2-methylpyrimidin-4-yl)-methylamino]methyl]benzonitrile
CID 80918950

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile (CID 55141171) is 3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1cc(Cl)ncn1.
What is the InChIKey of 3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile?
The InChIKey is JHMYYSPCFFSLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-18(13-6-12(14)16-9-17-13)8-11-4-2-3-10(5-11)7-15/h2-6,9H,8H2,1H3.
What are the key properties of 3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile?
3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile has a molecular weight of 258.71 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-chloropyrimidin-4-yl)-methylamino]methyl]benzonitrile is sourced from PubChem (CID 55141171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).