4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile

C14H14N4 — CID 47267638

IUPAC4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCc1cc(NCc2ccc(C#N)cc2)nc(C)n1
InChIInChI=1S/C14H14N4/c1-10-7-14(18-11(2)17-10)16-9-13-5-3-12(8-15)4-6-13/h3-7H,9H2,1-2H3,(H,16,17,18)
InChIKeyNBKWATBFEIDDGZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.58
Rot. Bonds3

About 4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile

4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile (PubChem CID 47267638) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile
PubChem CID47267638
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile
SMILESCc1cc(NCc2ccc(C#N)cc2)nc(C)n1
InChIInChI=1S/C14H14N4/c1-10-7-14(18-11(2)17-10)16-9-13-5-3-12(8-15)4-6-13/h3-7H,9H2,1-2H3,(H,16,17,18)
InChIKeyNBKWATBFEIDDGZ-UHFFFAOYSA-N
XLogP2.58
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 62481548
4-[[[6-methyl-2-(methylamino)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 80822833
4-[[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]methyl]benzonitrile
CID 80821850
2-methyl-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile
CID 114765767
4-[[4-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112916468
2-[[4-(2-aminoethyl)phenyl]methylamino]-6-methylpyridine-4-carbonitrile
CID 114769974
2-[(4-cyanophenyl)methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 60917666
2-methyl-6-[(4-nitrophenyl)methylamino]pyridine-4-carbonitrile
CID 114769705
6-[(4-chlorophenyl)methylamino]-N-(4-cyanophenyl)-2-methylpyrimidine-4-carboxamide
CID 109370132
2-chloro-6-[(4-methylphenyl)methylamino]pyridine-4-carbonitrile
CID 83072628
4-[[(6-chloro-2-ethylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 80935909
4-[[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112919557

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile (CID 47267638) is 4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile is Cc1cc(NCc2ccc(C#N)cc2)nc(C)n1.
What is the InChIKey of 4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile?
The InChIKey is NBKWATBFEIDDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c1-10-7-14(18-11(2)17-10)16-9-13-5-3-12(8-15)4-6-13/h3-7H,9H2,1-2H3,(H,16,17,18).
What are the key properties of 4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile?
4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,6-dimethylpyrimidin-4-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 47267638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).