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

C17H21N5 — CID 112925575

IUPAC2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCCCNc1nc(C)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C17H21N5/c1-3-4-7-10-19-17-20-13(2)11-16(22-17)21-15-9-6-5-8-14(15)12-18/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyJHDRISIFRBGHKJ-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.00
Rot. Bonds7

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

2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 112925575) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
PubChem CID112925575
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
SMILESCCCCCNc1nc(C)cc(Nc2ccccc2C#N)n1
InChIInChI=1S/C17H21N5/c1-3-4-7-10-19-17-20-13(2)11-16(22-17)21-15-9-6-5-8-14(15)12-18/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,19,20,21,22)
InChIKeyJHDRISIFRBGHKJ-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-[[2-methyl-6-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112876333
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
6-methyl-2-N-pentyl-4-N-phenylpyrimidine-2,4-diamine
CID 112925484
2-[[2-(butan-2-ylamino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112909221
2-[[2-(2,6-diethylanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929147
2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112922493
ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
CID 112925574
2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194565
2-[[4-(2,6-diethylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112929134
2-[[2-(3-chloroanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112929783
2-[[4-(2-methoxyethylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112911497
2-[[4-(tert-butylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112924739

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile (CID 112925575) is 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile is CCCCCNc1nc(C)cc(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is JHDRISIFRBGHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-3-4-7-10-19-17-20-13(2)11-16(22-17)21-15-9-6-5-8-14(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-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile?
2-[[6-methyl-2-(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-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112925575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).