9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine

C12H9F3N6O — CID 91022880

IUPAC9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine
SMILESCOc1nc(C)cc(-n2cnc3cnc(C(F)(F)F)nc32)n1
InChIInChI=1S/C12H9F3N6O/c1-6-3-8(19-11(18-6)22-2)21-5-17-7-4-16-10(12(13,14)15)20-9(7)21/h3-5H,1-2H3
InChIKeyOMRRHUBPPDJXLD-UHFFFAOYSA-N
MW310.24 g/mol
LogP1.94
Rot. Bonds2

About 9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine

9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine (PubChem CID 91022880) has the molecular formula C12H9F3N6O and a molecular weight of 310.24 g/mol. Its IUPAC name is 9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine.

Molecular Properties

Compound Name9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine
PubChem CID91022880
Molecular FormulaC12H9F3N6O
Molecular Weight310.24 g/mol
Exact Mass310.08
IUPAC Name9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine
SMILESCOc1nc(C)cc(-n2cnc3cnc(C(F)(F)F)nc32)n1
InChIInChI=1S/C12H9F3N6O/c1-6-3-8(19-11(18-6)22-2)21-5-17-7-4-16-10(12(13,14)15)20-9(7)21/h3-5H,1-2H3
InChIKeyOMRRHUBPPDJXLD-UHFFFAOYSA-N
XLogP1.94
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine?
The IUPAC name of 9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine (CID 91022880) is 9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine.
What is the SMILES notation for 9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine?
The canonical SMILES for 9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine is COc1nc(C)cc(-n2cnc3cnc(C(F)(F)F)nc32)n1.
What is the InChIKey of 9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine?
The InChIKey is OMRRHUBPPDJXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6O/c1-6-3-8(19-11(18-6)22-2)21-5-17-7-4-16-10(12(13,14)15)20-9(7)21/h3-5H,1-2H3.
What are the key properties of 9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine?
9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine has a molecular weight of 310.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxy-6-methylpyrimidin-4-yl)-2-(trifluoromethyl)purine is sourced from PubChem (CID 91022880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).