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

C9H7F3N6 — CID 106769899

IUPAC2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N6/c10-9(11,12)8-16-6(15)5-7(17-8)18(3-1-13)4-2-14/h5H,3-4H2,(H2,15,16,17)
InChIKeyJEHWBBNRSJETGT-UHFFFAOYSA-N
MW256.19 g/mol
LogP0.93
Rot. Bonds3

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

2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (PubChem CID 106769899) has the molecular formula C9H7F3N6 and a molecular weight of 256.19 g/mol. Its IUPAC name is 2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
PubChem CID106769899
Molecular FormulaC9H7F3N6
Molecular Weight256.19 g/mol
Exact Mass256.07
IUPAC Name2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)c1cc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F3N6/c10-9(11,12)8-16-6(15)5-7(17-8)18(3-1-13)4-2-14/h5H,3-4H2,(H2,15,16,17)
InChIKeyJEHWBBNRSJETGT-UHFFFAOYSA-N
XLogP0.93
TPSA102.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile (CID 106769899) is 2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)c1cc(N)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is JEHWBBNRSJETGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N6/c10-9(11,12)8-16-6(15)5-7(17-8)18(3-1-13)4-2-14/h5H,3-4H2,(H2,15,16,17).
What are the key properties of 2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile?
2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 256.19 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 106769899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).