6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one

C7H5F3N4O2 — CID 119082940

IUPAC6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one
SMILESO=c1nc(OCC(F)(F)F)c2[nH]cnc2[nH]1
InChIInChI=1S/C7H5F3N4O2/c8-7(9,10)1-16-5-3-4(12-2-11-3)13-6(15)14-5/h2H,1H2,(H2,11,12,13,14,15)
InChIKeyNAAYDXWVMVLKQZ-UHFFFAOYSA-N
MW234.14 g/mol
LogP0.59
Rot. Bonds2

About 6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one

6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one (PubChem CID 119082940) has the molecular formula C7H5F3N4O2 and a molecular weight of 234.14 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one
PubChem CID119082940
Molecular FormulaC7H5F3N4O2
Molecular Weight234.14 g/mol
Exact Mass234.04
IUPAC Name6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one
SMILESO=c1nc(OCC(F)(F)F)c2[nH]cnc2[nH]1
InChIInChI=1S/C7H5F3N4O2/c8-7(9,10)1-16-5-3-4(12-2-11-3)13-6(15)14-5/h2H,1H2,(H2,11,12,13,14,15)
InChIKeyNAAYDXWVMVLKQZ-UHFFFAOYSA-N
XLogP0.59
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Aminodioxypurin
CID 129637680
4-Amino-5-(oxazolin-2-yl)imidazole
CID 129797919
6-Methoxy-3-methyl-2,7-dihydropurin-2-amine
CID 57029341
8-Amino-6-methoxy-3,7-dihydropurin-2-one
CID 67862786
6-Methoxy-3,7-dihydropurin-2-one
CID 67863509
6-(Hydroxymethoxy)-3,7-dihydropurin-2-one
CID 68466521
6-methoxy-3,7-dihydro-2H-purin-2-amine
CID 91586601
ethyl 4-amino-1H-imidazole-5-carboximidate
CID 136054733
methyl 4-amino-1H-imidazole-5-carboximidate
CID 136085255
2-oxopropyl 4-amino-1H-imidazole-5-carboximidate
CID 137292842
6-ethoxy-3,7-dihydro-2H-purin-2-amine
CID 144554739
6-methoxy-7-methyl-3H-purin-2-one
CID 131861677

Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one?
The IUPAC name of 6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one (CID 119082940) is 6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one?
The canonical SMILES for 6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one is O=c1nc(OCC(F)(F)F)c2[nH]cnc2[nH]1.
What is the InChIKey of 6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one?
The InChIKey is NAAYDXWVMVLKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O2/c8-7(9,10)1-16-5-3-4(12-2-11-3)13-6(15)14-5/h2H,1H2,(H2,11,12,13,14,15).
What are the key properties of 6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one?
6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one has a molecular weight of 234.14 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxy)-3,7-dihydropurin-2-one is sourced from PubChem (CID 119082940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).