2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile

C13H16N6 — CID 80976424

IUPAC2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESCNc1nc(C2CC2)nc(N(CC#N)CC#N)c1C
InChIInChI=1S/C13H16N6/c1-9-11(16-2)17-12(10-3-4-10)18-13(9)19(7-5-14)8-6-15/h10H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKeyBSSFDBPGLGGGSK-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.56
Rot. Bonds5

About 2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile

2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile (PubChem CID 80976424) has the molecular formula C13H16N6 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile
PubChem CID80976424
Molecular FormulaC13H16N6
Molecular Weight256.31 g/mol
Exact Mass256.14
IUPAC Name2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESCNc1nc(C2CC2)nc(N(CC#N)CC#N)c1C
InChIInChI=1S/C13H16N6/c1-9-11(16-2)17-12(10-3-4-10)18-13(9)19(7-5-14)8-6-15/h10H,3-4,7-8H2,1-2H3,(H,16,17,18)
InChIKeyBSSFDBPGLGGGSK-UHFFFAOYSA-N
XLogP1.56
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-2-cyclopropyl-4-N-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80976584
4-N-(cyclohexylmethyl)-2-cyclopropyl-4-N,6-N,5-trimethylpyrimidine-4,6-diamine
CID 80986033
2-cyclopropyl-4-N,6-N,5-trimethyl-4-N-(4-methylpentan-2-yl)pyrimidine-4,6-diamine
CID 80982960
2-[cyclopropyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80983019
3-[cyclopropyl-(2-cyclopropyl-6-hydrazinyl-5-methylpyrimidin-4-yl)amino]propanenitrile
CID 80994835
2-[[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]-methylamino]acetamide
CID 80993475
2-cyclopropyl-4-N-(3,3-dimethylbutan-2-yl)-4-N,6-N,5-trimethylpyrimidine-4,6-diamine
CID 80982764
2-[(2-cyclopropyl-6-hydrazinyl-5-methylpyrimidin-4-yl)-(2-hydroxyethyl)amino]ethanol
CID 80995526
2-cyclopropyl-6-N,5-dimethyl-4-N-(1-methylcyclopentyl)pyrimidine-4,6-diamine
CID 80991566
2-cyclopropyl-4-N-(cyclopropylmethyl)-6-N-ethyl-5-methyl-4-N-propylpyrimidine-4,6-diamine
CID 80987802
3-[(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)-methylamino]propanenitrile
CID 80973034
2-cyclopropyl-6-N,5-dimethyl-4-N-[1-(trifluoromethyl)cyclopropyl]pyrimidine-4,6-diamine
CID 106219539

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile (CID 80976424) is 2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile is CNc1nc(C2CC2)nc(N(CC#N)CC#N)c1C.
What is the InChIKey of 2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is BSSFDBPGLGGGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6/c1-9-11(16-2)17-12(10-3-4-10)18-13(9)19(7-5-14)8-6-15/h10H,3-4,7-8H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile?
2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 256.31 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[2-cyclopropyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 80976424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).