4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile

C20H19N5 — CID 112871775

IUPAC4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(NCc2ccccc2C)cc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H19N5/c1-14-5-3-4-6-17(14)13-22-19-11-20(24-15(2)23-19)25-18-9-7-16(12-21)8-10-18/h3-11H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyJPCSUWAHBYZNRA-UHFFFAOYSA-N
MW329.41 g/mol
LogP4.32
Rot. Bonds5

About 4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile

4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112871775) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is 4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
PubChem CID112871775
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(NCc2ccccc2C)cc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C20H19N5/c1-14-5-3-4-6-17(14)13-22-19-11-20(24-15(2)23-19)25-18-9-7-16(12-21)8-10-18/h3-11H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyJPCSUWAHBYZNRA-UHFFFAOYSA-N
XLogP4.32
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877571
4-N-(3-fluorophenyl)-2-methyl-6-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871761
6-N-ethyl-2-methyl-4-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 80790221
6-hydrazinyl-2-methyl-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 80898136
2-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)-6-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871780
4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876232
4-[[6-(benzylamino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881231
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
2-methyl-6-N-[(2-methylphenyl)methyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112871745
methyl 3-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112871753
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877401

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile (CID 112871775) is 4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile is Cc1nc(NCc2ccccc2C)cc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JPCSUWAHBYZNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5/c1-14-5-3-4-6-17(14)13-22-19-11-20(24-15(2)23-19)25-18-9-7-16(12-21)8-10-18/h3-11H,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of 4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile?
4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 329.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112871775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).