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

C13H11ClN4 — CID 62481548

IUPAC4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCc1nc(Cl)cc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C13H11ClN4/c1-9-17-12(14)6-13(18-9)16-8-11-4-2-10(7-15)3-5-11/h2-6H,8H2,1H3,(H,16,17,18)
InChIKeyPFKTVHWHFZJNQX-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.92
Rot. Bonds3

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

4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 62481548) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID62481548
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCc1nc(Cl)cc(NCc2ccc(C#N)cc2)n1
InChIInChI=1S/C13H11ClN4/c1-9-17-12(14)6-13(18-9)16-8-11-4-2-10(7-15)3-5-11/h2-6H,8H2,1H3,(H,16,17,18)
InChIKeyPFKTVHWHFZJNQX-UHFFFAOYSA-N
XLogP2.92
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile (CID 62481548) is 4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile is Cc1nc(Cl)cc(NCc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is PFKTVHWHFZJNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-9-17-12(14)6-13(18-9)16-8-11-4-2-10(7-15)3-5-11/h2-6H,8H2,1H3,(H,16,17,18).
What are the key properties of 4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile?
4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 258.71 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 62481548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).