3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

C17H19N7 — CID 19136157

IUPAC3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(NCc2ccccc2)c1N
InChIInChI=1S/C17H19N7/c18-8-4-10-24(11-5-9-19)17-15(20)16(22-13-23-17)21-12-14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,10-12,20H2,(H,21,22,23)
InChIKeyZEMBZTAECRWUHT-UHFFFAOYSA-N
MW321.39 g/mol
LogP2.30
Rot. Bonds8

About 3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 19136157) has the molecular formula C17H19N7 and a molecular weight of 321.39 g/mol. Its IUPAC name is 3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID19136157
Molecular FormulaC17H19N7
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(NCc2ccccc2)c1N
InChIInChI=1S/C17H19N7/c18-8-4-10-24(11-5-9-19)17-15(20)16(22-13-23-17)21-12-14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,10-12,20H2,(H,21,22,23)
InChIKeyZEMBZTAECRWUHT-UHFFFAOYSA-N
XLogP2.30
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141414
3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141426
3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141479
4-N,4-N-dibenzyl-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19136416
3-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141537
3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141525
3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141538
3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141561
4-N,4-N-dibenzyl-6-N-ethylpyrimidine-4,5,6-triamine
CID 19135166
ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19141549
4-N-[(4-methylphenyl)methyl]-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 19138067
4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539666

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (CID 19136157) is 3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is N#CCCN(CCC#N)c1ncnc(NCc2ccccc2)c1N.
What is the InChIKey of 3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is ZEMBZTAECRWUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7/c18-8-4-10-24(11-5-9-19)17-15(20)16(22-13-23-17)21-12-14-6-2-1-3-7-14/h1-3,6-7,13H,4-5,10-12,20H2,(H,21,22,23).
What are the key properties of 3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 321.39 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 19136157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).