9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one

C13H15F3N4O — CID 141206298

IUPAC9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one
SMILESCn1cnc2c(=O)[nH]c(C3CCC(C(F)(F)F)CC3)nc21
InChIInChI=1S/C13H15F3N4O/c1-20-6-17-9-11(20)18-10(19-12(9)21)7-2-4-8(5-3-7)13(14,15)16/h6-8H,2-5H2,1H3,(H,18,19,21)
InChIKeyARSCNKXSFCRUEU-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.49
Rot. Bonds1

About 9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one

9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one (PubChem CID 141206298) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one.

Molecular Properties

Compound Name9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one
PubChem CID141206298
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one
SMILESCn1cnc2c(=O)[nH]c(C3CCC(C(F)(F)F)CC3)nc21
InChIInChI=1S/C13H15F3N4O/c1-20-6-17-9-11(20)18-10(19-12(9)21)7-2-4-8(5-3-7)13(14,15)16/h6-8H,2-5H2,1H3,(H,18,19,21)
InChIKeyARSCNKXSFCRUEU-UHFFFAOYSA-N
XLogP2.49
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.49
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-(trifluoromethyl)cyclohexyl]-1H-purin-6-one?
The IUPAC name of 9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one (CID 141206298) is 9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one.
What is the SMILES notation for 9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one?
The canonical SMILES for 9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one is Cn1cnc2c(=O)[nH]c(C3CCC(C(F)(F)F)CC3)nc21.
What is the InChIKey of 9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one?
The InChIKey is ARSCNKXSFCRUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-20-6-17-9-11(20)18-10(19-12(9)21)7-2-4-8(5-3-7)13(14,15)16/h6-8H,2-5H2,1H3,(H,18,19,21).
What are the key properties of 9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one?
9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one has a molecular weight of 300.28 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[4-(trifluoromethyl)cyclohexyl]-1H-purin-6-one is sourced from PubChem (CID 141206298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).