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

C12H8F3N5O — CID 135435057

IUPAC2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)6-2-1-3-7(4-6)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21)
InChIKeyIOWPKEYIXBBDOQ-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.41
Rot. Bonds2

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

2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one (PubChem CID 135435057) has the molecular formula C12H8F3N5O and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one
PubChem CID135435057
Molecular FormulaC12H8F3N5O
Molecular Weight295.22 g/mol
Exact Mass295.07
IUPAC Name2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2nc[nH]c12
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)6-2-1-3-7(4-6)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21)
InChIKeyIOWPKEYIXBBDOQ-UHFFFAOYSA-N
XLogP2.41
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one?
The IUPAC name of 2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one (CID 135435057) is 2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one?
The canonical SMILES for 2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one is O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2nc[nH]c12.
What is the InChIKey of 2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one?
The InChIKey is IOWPKEYIXBBDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O/c13-12(14,15)6-2-1-3-7(4-6)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-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one?
2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one has a molecular weight of 295.22 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)anilino]-1,7-dihydropurin-6-one is sourced from PubChem (CID 135435057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).