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

C17H21N5 — CID 112876333

IUPAC2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCCCNc1cc(Nc2ccccc2C#N)nc(C)n1
InChIInChI=1S/C17H21N5/c1-3-4-7-10-19-16-11-17(21-13(2)20-16)22-15-9-6-5-8-14(15)12-18/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyHGJOODSYJIPKQE-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.00
Rot. Bonds7

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

2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112876333) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112876333
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCCCNc1cc(Nc2ccccc2C#N)nc(C)n1
InChIInChI=1S/C17H21N5/c1-3-4-7-10-19-16-11-17(21-13(2)20-16)22-15-9-6-5-8-14(15)12-18/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyHGJOODSYJIPKQE-UHFFFAOYSA-N
XLogP4.00
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112925575
2-[[2-amino-6-(propylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760760
2-methyl-6-N-pentyl-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112876263
2-methyl-6-N-pentyl-4-N-phenylpyrimidine-4,6-diamine
CID 112876247
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
2-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112872762
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
2-(dodecylamino)benzonitrile
CID 63488308
2-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112875748
2-[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]benzonitrile;hydrochloride
CID 20997764
2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878078
6-N-butyl-2-methyl-4-N-(2-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112868003

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112876333) is 2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile is CCCCCNc1cc(Nc2ccccc2C#N)nc(C)n1.
What is the InChIKey of 2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is HGJOODSYJIPKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-3-4-7-10-19-16-11-17(21-13(2)20-16)22-15-9-6-5-8-14(15)12-18/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile?
2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 295.39 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112876333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).