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

C16H18N8 — CID 19141426

IUPAC3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(NNc2ccccc2)c1N
InChIInChI=1S/C16H18N8/c17-8-4-10-24(11-5-9-18)16-14(19)15(20-12-21-16)23-22-13-6-2-1-3-7-13/h1-3,6-7,12,22H,4-5,10-11,19H2,(H,20,21,23)
InChIKeySPHYLXLNABEJLX-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.13
Rot. Bonds8

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

3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 19141426) has the molecular formula C16H18N8 and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID19141426
Molecular FormulaC16H18N8
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(NNc2ccccc2)c1N
InChIInChI=1S/C16H18N8/c17-8-4-10-24(11-5-9-18)16-14(19)15(20-12-21-16)23-22-13-6-2-1-3-7-13/h1-3,6-7,12,22H,4-5,10-11,19H2,(H,20,21,23)
InChIKeySPHYLXLNABEJLX-UHFFFAOYSA-N
XLogP2.13
TPSA126.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19136157
3-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141537
3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141479
3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141561
ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19141549
3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141414
dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547605
3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141525
N'-[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
CID 19141504
3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141538
4-chloro-6-(2-phenylhydrazinyl)pyrimidin-5-amine
CID 23477516
2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141292

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (CID 19141426) is 3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is N#CCCN(CCC#N)c1ncnc(NNc2ccccc2)c1N.
What is the InChIKey of 3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is SPHYLXLNABEJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8/c17-8-4-10-24(11-5-9-18)16-14(19)15(20-12-21-16)23-22-13-6-2-1-3-7-13/h1-3,6-7,12,22H,4-5,10-11,19H2,(H,20,21,23).
What are the key properties of 3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 322.38 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 19141426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).