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

C6H3F3N4O — CID 119082939

IUPAC6-(trifluoromethyl)-1,7-dihydropurin-2-one
SMILESO=c1nc2nc[nH]c2c(C(F)(F)F)[nH]1
InChIInChI=1S/C6H3F3N4O/c7-6(8,9)3-2-4(11-1-10-2)13-5(14)12-3/h1H,(H2,10,11,12,13,14)
InChIKeyYEFQKORDUJWJEO-UHFFFAOYSA-N
MW204.11 g/mol
LogP0.67
Rot. Bonds

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

6-(trifluoromethyl)-1,7-dihydropurin-2-one (PubChem CID 119082939) has the molecular formula C6H3F3N4O and a molecular weight of 204.11 g/mol. Its IUPAC name is 6-(trifluoromethyl)-1,7-dihydropurin-2-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-1,7-dihydropurin-2-one
PubChem CID119082939
Molecular FormulaC6H3F3N4O
Molecular Weight204.11 g/mol
Exact Mass204.03
IUPAC Name6-(trifluoromethyl)-1,7-dihydropurin-2-one
SMILESO=c1nc2nc[nH]c2c(C(F)(F)F)[nH]1
InChIInChI=1S/C6H3F3N4O/c7-6(8,9)3-2-4(11-1-10-2)13-5(14)12-3/h1H,(H2,10,11,12,13,14)
InChIKeyYEFQKORDUJWJEO-UHFFFAOYSA-N
XLogP0.67
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.11
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

potassium 2-oxo-1,7-dihydropurin-6-olate
CID 170844848
6-amino-1,7-dihydropurin-2-one;hydrochloride
CID 67634855
2-(trifluoromethylamino)-1,7-dihydropurin-6-one
CID 141084811
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
1,7-dihydropurin-6-one
CID 135546991
2-amino-1,7-dihydropurin-6-one;dihydrochloride
CID 140978979
CID 135997841
CID 135997841
sodium 6-oxo-1,7-dihydropurine-2-thiolate
CID 135547004
6-(2-chloroanilino)-1,7-dihydropurin-2-one
CID 86270775
magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-1,7-dihydropurin-2-one?
The IUPAC name of 6-(trifluoromethyl)-1,7-dihydropurin-2-one (CID 119082939) is 6-(trifluoromethyl)-1,7-dihydropurin-2-one.
What is the SMILES notation for 6-(trifluoromethyl)-1,7-dihydropurin-2-one?
The canonical SMILES for 6-(trifluoromethyl)-1,7-dihydropurin-2-one is O=c1nc2nc[nH]c2c(C(F)(F)F)[nH]1.
What is the InChIKey of 6-(trifluoromethyl)-1,7-dihydropurin-2-one?
The InChIKey is YEFQKORDUJWJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N4O/c7-6(8,9)3-2-4(11-1-10-2)13-5(14)12-3/h1H,(H2,10,11,12,13,14).
What are the key properties of 6-(trifluoromethyl)-1,7-dihydropurin-2-one?
6-(trifluoromethyl)-1,7-dihydropurin-2-one has a molecular weight of 204.11 g/mol, XLogP of 0.67, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-1,7-dihydropurin-2-one is sourced from PubChem (CID 119082939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).