4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine

C13H12F3N7O — CID 10020066

IUPAC4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1nc(C(F)(F)F)nc2c1ncn2-c1ccnc(N(C)C)n1
InChIInChI=1S/C13H12F3N7O/c1-22(2)12-17-5-4-7(19-12)23-6-18-8-9(23)20-11(13(14,15)16)21-10(8)24-3/h4-6H,1-3H3
InChIKeyOIVBZYYYLJSWIS-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.70
Rot. Bonds3

About 4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine

4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 10020066) has the molecular formula C13H12F3N7O and a molecular weight of 339.28 g/mol. Its IUPAC name is 4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID10020066
Molecular FormulaC13H12F3N7O
Molecular Weight339.28 g/mol
Exact Mass339.11
IUPAC Name4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCOc1nc(C(F)(F)F)nc2c1ncn2-c1ccnc(N(C)C)n1
InChIInChI=1S/C13H12F3N7O/c1-22(2)12-17-5-4-7(19-12)23-6-18-8-9(23)20-11(13(14,15)16)21-10(8)24-3/h4-6H,1-3H3
InChIKeyOIVBZYYYLJSWIS-UHFFFAOYSA-N
XLogP1.70
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine (CID 10020066) is 4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine is COc1nc(C(F)(F)F)nc2c1ncn2-c1ccnc(N(C)C)n1.
What is the InChIKey of 4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is OIVBZYYYLJSWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7O/c1-22(2)12-17-5-4-7(19-12)23-6-18-8-9(23)20-11(13(14,15)16)21-10(8)24-3/h4-6H,1-3H3.
What are the key properties of 4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine?
4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 339.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 10020066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).