2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile

C13H13N5 — CID 80761209

IUPAC2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1nc(N)c(C)c(Nc2ccccc2C#N)n1
InChIInChI=1S/C13H13N5/c1-8-12(15)16-9(2)17-13(8)18-11-6-4-3-5-10(11)7-14/h3-6H,1-2H3,(H3,15,16,17,18)
InChIKeyOVUSDUABQKCUIH-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.29
Rot. Bonds2

About 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile

2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 80761209) has the molecular formula C13H13N5 and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile
PubChem CID80761209
Molecular FormulaC13H13N5
Molecular Weight239.28 g/mol
Exact Mass239.12
IUPAC Name2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile
SMILESCc1nc(N)c(C)c(Nc2ccccc2C#N)n1
InChIInChI=1S/C13H13N5/c1-8-12(15)16-9(2)17-13(8)18-11-6-4-3-5-10(11)7-14/h3-6H,1-2H3,(H3,15,16,17,18)
InChIKeyOVUSDUABQKCUIH-UHFFFAOYSA-N
XLogP2.29
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2-methoxyphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80769228
4-N-(2-ethoxyphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80762592
4-N-(2,5-dimethylphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80763496
2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878078
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
5-bromo-2-[[6-(ethylamino)-2,5-dimethylpyrimidin-4-yl]amino]benzonitrile
CID 82697948
2-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112875748
2-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877501
2-[(6-amino-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801932
2-(2-cyanoanilino)-4,6-dimethylpyridine-3-carboxylic acid
CID 61003027
2-(2-amino-6-methylanilino)benzonitrile
CID 113333675
2-(2,6-dimethylanilino)benzonitrile
CID 29041998

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile (CID 80761209) is 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile is Cc1nc(N)c(C)c(Nc2ccccc2C#N)n1.
What is the InChIKey of 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is OVUSDUABQKCUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5/c1-8-12(15)16-9(2)17-13(8)18-11-6-4-3-5-10(11)7-14/h3-6H,1-2H3,(H3,15,16,17,18).
What are the key properties of 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile?
2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2,5-dimethylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 80761209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).