4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile

C9H9F3N4O — CID 112755131

IUPAC4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cncnc1NCCOCC(F)(F)F
InChIInChI=1S/C9H9F3N4O/c10-9(11,12)5-17-2-1-15-8-7(3-13)4-14-6-16-8/h4,6H,1-2,5H2,(H,14,15,16)
InChIKeyNPACHHLVGCOEFL-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.34
Rot. Bonds5

About 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile

4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile (PubChem CID 112755131) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile
PubChem CID112755131
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cncnc1NCCOCC(F)(F)F
InChIInChI=1S/C9H9F3N4O/c10-9(11,12)5-17-2-1-15-8-7(3-13)4-14-6-16-8/h4,6H,1-2,5H2,(H,14,15,16)
InChIKeyNPACHHLVGCOEFL-UHFFFAOYSA-N
XLogP1.34
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile (CID 112755131) is 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile is N#Cc1cncnc1NCCOCC(F)(F)F.
What is the InChIKey of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is NPACHHLVGCOEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c10-9(11,12)5-17-2-1-15-8-7(3-13)4-14-6-16-8/h4,6H,1-2,5H2,(H,14,15,16).
What are the key properties of 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile?
4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 246.19 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 112755131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).