2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one

C12H8F3N5O2 — CID 135415615

IUPAC2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(OC(F)(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C12H8F3N5O2/c13-12(14,15)22-7-3-1-2-6(4-7)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21)
InChIKeyWZTKEJACURKJOE-UHFFFAOYSA-N
MW311.22 g/mol
LogP2.29
Rot. Bonds3

About 2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one

2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one (PubChem CID 135415615) has the molecular formula C12H8F3N5O2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one
PubChem CID135415615
Molecular FormulaC12H8F3N5O2
Molecular Weight311.22 g/mol
Exact Mass311.06
IUPAC Name2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(OC(F)(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C12H8F3N5O2/c13-12(14,15)22-7-3-1-2-6(4-7)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21)
InChIKeyWZTKEJACURKJOE-UHFFFAOYSA-N
XLogP2.29
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one (CID 135415615) is 2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one is O=c1[nH]c(Nc2cccc(OC(F)(F)F)c2)nc2nc[nH]c12.
What is the InChIKey of 2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one?
The InChIKey is WZTKEJACURKJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O2/c13-12(14,15)22-7-3-1-2-6(4-7)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21).
What are the key properties of 2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one?
2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one has a molecular weight of 311.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethoxy)anilino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135415615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).