2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

C15H15N7 — CID 19141292

IUPAC2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESCc1ccccc1Nc1ncnc(N(CC#N)CC#N)c1N
InChIInChI=1S/C15H15N7/c1-11-4-2-3-5-12(11)21-14-13(18)15(20-10-19-14)22(8-6-16)9-7-17/h2-5,10H,8-9,18H2,1H3,(H,19,20,21)
InChIKeyJKZDQUJXDJIMLH-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.96
Rot. Bonds5

About 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile

2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 19141292) has the molecular formula C15H15N7 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID19141292
Molecular FormulaC15H15N7
Molecular Weight293.33 g/mol
Exact Mass293.14
IUPAC Name2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESCc1ccccc1Nc1ncnc(N(CC#N)CC#N)c1N
InChIInChI=1S/C15H15N7/c1-11-4-2-3-5-12(11)21-14-13(18)15(20-10-19-14)22(8-6-16)9-7-17/h2-5,10H,8-9,18H2,1H3,(H,19,20,21)
InChIKeyJKZDQUJXDJIMLH-UHFFFAOYSA-N
XLogP1.96
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N,4-N-diethyl-6-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19136767
2-[[5-amino-6-(2,3-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141284
2-[[5-amino-6-[(4-methyl-1,3-benzothiazol-2-yl)amino]pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141313
2-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 22541854
3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141561
2-[[5-amino-6-(3,5-dichloroanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 22544927
ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19141549
4-N-(3,5-dimethylphenyl)-6-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22540987
4-N-(2-methylphenyl)-6-(2-phenylhydrazinyl)pyrimidine-4,5-diamine
CID 19144322
6-N-(3-methylbutyl)-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147842
6-N-(2,4-dimethylphenyl)-4-N,4-N-diethylpyrimidine-4,5,6-triamine
CID 19136733
N'-[5-amino-6-[bis(cyanomethyl)amino]pyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 19141332

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (CID 19141292) is 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is Cc1ccccc1Nc1ncnc(N(CC#N)CC#N)c1N.
What is the InChIKey of 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is JKZDQUJXDJIMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7/c1-11-4-2-3-5-12(11)21-14-13(18)15(20-10-19-14)22(8-6-16)9-7-17/h2-5,10H,8-9,18H2,1H3,(H,19,20,21).
What are the key properties of 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 293.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 19141292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).