[(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate

C8H9F3N4O2 — CID 22285233

IUPAC[(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate
SMILESNCC(NOC(=O)C(F)(F)F)c1ncccn1
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)7(16)17-15-5(4-12)6-13-2-1-3-14-6/h1-3,5,15H,4,12H2
InChIKeyGSCCSCCAJQVDSR-UHFFFAOYSA-N
MW250.18 g/mol
LogP0.09
Rot. Bonds4

About [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate

[(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate (PubChem CID 22285233) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate
PubChem CID22285233
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name[(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate
SMILESNCC(NOC(=O)C(F)(F)F)c1ncccn1
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)7(16)17-15-5(4-12)6-13-2-1-3-14-6/h1-3,5,15H,4,12H2
InChIKeyGSCCSCCAJQVDSR-UHFFFAOYSA-N
XLogP0.09
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate 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 [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate (CID 22285233) is [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate is NCC(NOC(=O)C(F)(F)F)c1ncccn1.
What is the InChIKey of [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate?
The InChIKey is GSCCSCCAJQVDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c9-8(10,11)7(16)17-15-5(4-12)6-13-2-1-3-14-6/h1-3,5,15H,4,12H2.
What are the key properties of [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate?
[(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 250.18 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-amino-1-pyrimidin-2-ylethyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 22285233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).