2-(trifluoromethylamino)-1,7-dihydropurin-6-one

C6H4F3N5O — CID 141084811

IUPAC2-(trifluoromethylamino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NC(F)(F)F)nc2nc[nH]c12
InChIInChI=1S/C6H4F3N5O/c7-6(8,9)14-5-12-3-2(4(15)13-5)10-1-11-3/h1H,(H3,10,11,12,13,14,15)
InChIKeyWGPNRBKJWTVHOA-UHFFFAOYSA-N
MW219.13 g/mol
LogP0.58
Rot. Bonds1

About 2-(trifluoromethylamino)-1,7-dihydropurin-6-one

2-(trifluoromethylamino)-1,7-dihydropurin-6-one (PubChem CID 141084811) has the molecular formula C6H4F3N5O and a molecular weight of 219.13 g/mol. Its IUPAC name is 2-(trifluoromethylamino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(trifluoromethylamino)-1,7-dihydropurin-6-one
PubChem CID141084811
Molecular FormulaC6H4F3N5O
Molecular Weight219.13 g/mol
Exact Mass219.04
IUPAC Name2-(trifluoromethylamino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(NC(F)(F)F)nc2nc[nH]c12
InChIInChI=1S/C6H4F3N5O/c7-6(8,9)14-5-12-3-2(4(15)13-5)10-1-11-3/h1H,(H3,10,11,12,13,14,15)
InChIKeyWGPNRBKJWTVHOA-UHFFFAOYSA-N
XLogP0.58
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-(trifluoromethylamino)-1,7-dihydropurin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(methylamino)-1,7-dihydropurin-6-one;dihydrochloride
CID 174295728
2-(fluoroamino)-1,7-dihydropurin-6-one;phosphono dihydrogen phosphate
CID 174593809
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetic acid
CID 135456846
2-(3,5-dichloroanilino)-1,7-dihydropurin-6-one
CID 135410329
2-(naphthalen-2-ylamino)-1,7-dihydropurin-6-one
CID 135435088
2-(methylamino)-1,7-dihydropurin-6-one;thiophene
CID 174493595
2-[(6-oxo-1,7-dihydropurin-2-yl)amino]acetate
CID 135748399
2-(cyclohexa-2,4-dien-1-ylamino)-1,7-dihydropurin-6-one
CID 137199465
2-chloro-1,7-dihydropurin-6-one
CID 135421792
2-chloro-1,7-dihydropurin-6-one
CID 160598455
2-methyl-1,7-dihydropurin-6-one
CID 135449674
2-(2,2-dimethoxyethylamino)-1,7-dihydropurin-6-one
CID 136951529

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylamino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(trifluoromethylamino)-1,7-dihydropurin-6-one (CID 141084811) is 2-(trifluoromethylamino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(trifluoromethylamino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(trifluoromethylamino)-1,7-dihydropurin-6-one is O=c1[nH]c(NC(F)(F)F)nc2nc[nH]c12.
What is the InChIKey of 2-(trifluoromethylamino)-1,7-dihydropurin-6-one?
The InChIKey is WGPNRBKJWTVHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N5O/c7-6(8,9)14-5-12-3-2(4(15)13-5)10-1-11-3/h1H,(H3,10,11,12,13,14,15).
What are the key properties of 2-(trifluoromethylamino)-1,7-dihydropurin-6-one?
2-(trifluoromethylamino)-1,7-dihydropurin-6-one has a molecular weight of 219.13 g/mol, XLogP of 0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylamino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 141084811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).