2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one

C12H8F3N5O — CID 67617358

IUPAC2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)6-2-1-3-7(4-6)20-10(21)8-9(18-5-17-8)19-11(20)16/h1-5H,(H2,16,19)(H,17,18)
InChIKeySSKTZGKIWCEKRF-UHFFFAOYSA-N
MW295.22 g/mol
LogP1.71
Rot. Bonds1

About 2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one

2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one (PubChem CID 67617358) has the molecular formula C12H8F3N5O and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one.

Molecular Properties

Compound Name2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one
PubChem CID67617358
Molecular FormulaC12H8F3N5O
Molecular Weight295.22 g/mol
Exact Mass295.07
IUPAC Name2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one
SMILESNc1nc2nc[nH]c2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N5O/c13-12(14,15)6-2-1-3-7(4-6)20-10(21)8-9(18-5-17-8)19-11(20)16/h1-5H,(H2,16,19)(H,17,18)
InChIKeySSKTZGKIWCEKRF-UHFFFAOYSA-N
XLogP1.71
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-phenyl-
CID 1939378
3-(4-Fluorobenzyl)-2-Thioxo-1,2,3,7-Tetrahydro-6h-Purin-6-One
CID 10378726
3-Methyl-1-phenethyl-3,7-dihydro-purine-2,6-dione
CID 10869347
1-Phenethyl-3,7-dihydro-purine-2,6-dione
CID 14969717
8-Amino-9-benzylguanine
CID 135408972
N(2)-(3-trifluoromethylphenyl)guanine
CID 135435057
1-benzyl-3-phenyl-7H-purine-2,6-dione
CID 2823055
1-benzyl-3-(2-methylphenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2823068
8-(4-Dimethylamino-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 12391837
3,9-Dihydro-1,3-dimethyl-8-((phenylmethyl)amino)-1H-purine-2,6-dione
CID 100382
2-anilino-9-[4-(dimethylamino)butyl]-1H-purin-6-one
CID 135489188

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one?
The IUPAC name of 2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one (CID 67617358) is 2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one.
What is the SMILES notation for 2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one?
The canonical SMILES for 2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one is Nc1nc2nc[nH]c2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one?
The InChIKey is SSKTZGKIWCEKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O/c13-12(14,15)6-2-1-3-7(4-6)20-10(21)8-9(18-5-17-8)19-11(20)16/h1-5H,(H2,16,19)(H,17,18).
What are the key properties of 2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one?
2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one has a molecular weight of 295.22 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(trifluoromethyl)phenyl]-7H-purin-6-one is sourced from PubChem (CID 67617358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).