2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide

C17H16F5N5O4 — CID 56959284

IUPAC2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide
SMILESCN1C(=O)c2c(ncn2CC(=O)Nc2ccc(OC(F)(F)C(F)(F)F)cc2)N(C)C1O
InChIInChI=1S/C17H16F5N5O4/c1-25-13-12(14(29)26(2)15(25)30)27(8-23-13)7-11(28)24-9-3-5-10(6-4-9)31-17(21,22)16(18,19)20/h3-6,8,15,30H,7H2,1-2H3,(H,24,28)
InChIKeyBBAMETQILBPWSS-UHFFFAOYSA-N
MW449.34 g/mol
LogP1.85
Rot. Bonds5

About 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide

2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide (PubChem CID 56959284) has the molecular formula C17H16F5N5O4 and a molecular weight of 449.34 g/mol. Its IUPAC name is 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide
PubChem CID56959284
Molecular FormulaC17H16F5N5O4
Molecular Weight449.34 g/mol
Exact Mass449.11
IUPAC Name2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide
SMILESCN1C(=O)c2c(ncn2CC(=O)Nc2ccc(OC(F)(F)C(F)(F)F)cc2)N(C)C1O
InChIInChI=1S/C17H16F5N5O4/c1-25-13-12(14(29)26(2)15(25)30)27(8-23-13)7-11(28)24-9-3-5-10(6-4-9)31-17(21,22)16(18,19)20/h3-6,8,15,30H,7H2,1-2H3,(H,24,28)
InChIKeyBBAMETQILBPWSS-UHFFFAOYSA-N
XLogP1.85
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,3-thiazol-5-yl)phenyl]acetamide
CID 154934651
N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)acetamide
CID 129289701
2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 134444436
[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamic acid
CID 87430418
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 90542362
2-(2-ethylimidazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 75390344
N-[4-[1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]-2-(3-propan-2-ylphenyl)acetamide
CID 155373658
3-(benzimidazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 36840698
N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide
CID 44518649
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 46695638
2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 44520736
2-(1,3-dioxoisoindol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711309

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide?
The IUPAC name of 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide (CID 56959284) is 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide.
What is the SMILES notation for 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide?
The canonical SMILES for 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide is CN1C(=O)c2c(ncn2CC(=O)Nc2ccc(OC(F)(F)C(F)(F)F)cc2)N(C)C1O.
What is the InChIKey of 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide?
The InChIKey is BBAMETQILBPWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F5N5O4/c1-25-13-12(14(29)26(2)15(25)30)27(8-23-13)7-11(28)24-9-3-5-10(6-4-9)31-17(21,22)16(18,19)20/h3-6,8,15,30H,7H2,1-2H3,(H,24,28).
What are the key properties of 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide?
2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide has a molecular weight of 449.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1,3-dimethyl-6-oxo-2H-purin-7-yl)-N-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]acetamide is sourced from PubChem (CID 56959284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).