3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one

C7H7F3IN3O — CID 66308202

IUPAC3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one
SMILESNCC(n1cncc(I)c1=O)C(F)(F)F
InChIInChI=1S/C7H7F3IN3O/c8-7(9,10)5(1-12)14-3-13-2-4(11)6(14)15/h2-3,5H,1,12H2
InChIKeyHWQUOLATWIAALI-UHFFFAOYSA-N
MW333.05 g/mol
LogP0.91
Rot. Bonds2

About 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one

3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one (PubChem CID 66308202) has the molecular formula C7H7F3IN3O and a molecular weight of 333.05 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one
PubChem CID66308202
Molecular FormulaC7H7F3IN3O
Molecular Weight333.05 g/mol
Exact Mass332.96
IUPAC Name3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one
SMILESNCC(n1cncc(I)c1=O)C(F)(F)F
InChIInChI=1S/C7H7F3IN3O/c8-7(9,10)5(1-12)14-3-13-2-4(11)6(14)15/h2-3,5H,1,12H2
InChIKeyHWQUOLATWIAALI-UHFFFAOYSA-N
XLogP0.91
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.05
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one 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 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one?
The IUPAC name of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one (CID 66308202) is 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one?
The canonical SMILES for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one is NCC(n1cncc(I)c1=O)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one?
The InChIKey is HWQUOLATWIAALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3IN3O/c8-7(9,10)5(1-12)14-3-13-2-4(11)6(14)15/h2-3,5H,1,12H2.
What are the key properties of 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one?
3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one has a molecular weight of 333.05 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluoropropan-2-yl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).