9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one

C11H13F3N4O — CID 141206498

IUPAC9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one
SMILESCC(CCc1nc2c(ncn2C)c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C11H13F3N4O/c1-6(11(12,13)14)3-4-7-16-9-8(10(19)17-7)15-5-18(9)2/h5-6H,3-4H2,1-2H3,(H,16,17,19)
InChIKeyIJOBPDRQJQSBAD-UHFFFAOYSA-N
MW274.25 g/mol
LogP1.79
Rot. Bonds3

About 9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one

9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one (PubChem CID 141206498) has the molecular formula C11H13F3N4O and a molecular weight of 274.25 g/mol. Its IUPAC name is 9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one.

Molecular Properties

Compound Name9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one
PubChem CID141206498
Molecular FormulaC11H13F3N4O
Molecular Weight274.25 g/mol
Exact Mass274.10
IUPAC Name9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one
SMILESCC(CCc1nc2c(ncn2C)c(=O)[nH]1)C(F)(F)F
InChIInChI=1S/C11H13F3N4O/c1-6(11(12,13)14)3-4-7-16-9-8(10(19)17-7)15-5-18(9)2/h5-6H,3-4H2,1-2H3,(H,16,17,19)
InChIKeyIJOBPDRQJQSBAD-UHFFFAOYSA-N
XLogP1.79
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.25
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one?
The IUPAC name of 9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one (CID 141206498) is 9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one.
What is the SMILES notation for 9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one?
The canonical SMILES for 9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one is CC(CCc1nc2c(ncn2C)c(=O)[nH]1)C(F)(F)F.
What is the InChIKey of 9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one?
The InChIKey is IJOBPDRQJQSBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O/c1-6(11(12,13)14)3-4-7-16-9-8(10(19)17-7)15-5-18(9)2/h5-6H,3-4H2,1-2H3,(H,16,17,19).
What are the key properties of 9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one?
9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one has a molecular weight of 274.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-(4,4,4-trifluoro-3-methylbutyl)-1H-purin-6-one is sourced from PubChem (CID 141206498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).