7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane

C10H14F2N4O2 — CID 145188712

IUPAC7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane
SMILESCC.Cn1c(=O)c2c(ncn2C(F)F)n(C)c1=O
InChIInChI=1S/C8H8F2N4O2.C2H6/c1-12-5-4(6(15)13(2)8(12)16)14(3-11-5)7(9)10;1-2/h3,7H,1-2H3;1-2H3
InChIKeyTZLXIHVDVGYCNO-UHFFFAOYSA-N
MW260.24 g/mol
LogP0.86
Rot. Bonds1

About 7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane

7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane (PubChem CID 145188712) has the molecular formula C10H14F2N4O2 and a molecular weight of 260.24 g/mol. Its IUPAC name is 7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane.

Molecular Properties

Compound Name7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane
PubChem CID145188712
Molecular FormulaC10H14F2N4O2
Molecular Weight260.24 g/mol
Exact Mass260.11
IUPAC Name7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane
SMILESCC.Cn1c(=O)c2c(ncn2C(F)F)n(C)c1=O
InChIInChI=1S/C8H8F2N4O2.C2H6/c1-12-5-4(6(15)13(2)8(12)16)14(3-11-5)7(9)10;1-2/h3,7H,1-2H3;1-2H3
InChIKeyTZLXIHVDVGYCNO-UHFFFAOYSA-N
XLogP0.86
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl chloride
CID 123768598
1,3,7-trimethylpurine-2,6-dione
CID 131953138
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
(2S)-2-[3-(difluoromethyl)-1-methyl-2,6-dioxopurin-7-yl]propanoic acid
CID 118471953
iron;1,3,7-trimethylpurine-2,6-dione
CID 158445461
ethyl (2S)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoate
CID 26433996
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 23455185
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
N-tert-butyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 51237378
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
methylidenepalladium;1,3,7-trimethylpurine-2,6-dione
CID 175189767

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane?
The IUPAC name of 7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane (CID 145188712) is 7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane.
What is the SMILES notation for 7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane?
The canonical SMILES for 7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane is CC.Cn1c(=O)c2c(ncn2C(F)F)n(C)c1=O.
What is the InChIKey of 7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane?
The InChIKey is TZLXIHVDVGYCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N4O2.C2H6/c1-12-5-4(6(15)13(2)8(12)16)14(3-11-5)7(9)10;1-2/h3,7H,1-2H3;1-2H3.
What are the key properties of 7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane?
7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane has a molecular weight of 260.24 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane is sourced from PubChem (CID 145188712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).