4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile

C17H21N5 — CID 112876232

IUPAC4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(NCCC(C)C)cc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H21N5/c1-12(2)8-9-19-16-10-17(21-13(3)20-16)22-15-6-4-14(11-18)5-7-15/h4-7,10,12H,8-9H2,1-3H3,(H2,19,20,21,22)
InChIKeyMEWUYTUUWVSBTF-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.86
Rot. Bonds6

About 4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile

4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112876232) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112876232
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(NCCC(C)C)cc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C17H21N5/c1-12(2)8-9-19-16-10-17(21-13(3)20-16)22-15-6-4-14(11-18)5-7-15/h4-7,10,12H,8-9H2,1-3H3,(H2,19,20,21,22)
InChIKeyMEWUYTUUWVSBTF-UHFFFAOYSA-N
XLogP3.86
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(3-chloro-4-methylphenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876166
2-methyl-6-N-(3-methylbutyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 112876201
4-N-(3-chloro-4-fluorophenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876167
4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112867629
4-[[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112871775
4-[[6-(2,5-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877401
6-hydrazinyl-2-methyl-N-(3-methylbutyl)pyrimidin-4-amine
CID 80932318
4-N-cyclopropyl-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112867516
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-N-(2,3-dimethylphenyl)-2-methyl-6-N-(3-methylbutyl)pyrimidine-4,6-diamine
CID 112876148
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
4-[[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877571

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112876232) is 4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile is Cc1nc(NCCC(C)C)cc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is MEWUYTUUWVSBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-12(2)8-9-19-16-10-17(21-13(3)20-16)22-15-6-4-14(11-18)5-7-15/h4-7,10,12H,8-9H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile?
4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 295.39 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-6-(3-methylbutylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112876232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).