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

C13H12F3N7O — CID 69052875

IUPAC2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine
SMILESCOc1nc(C(F)(F)F)nc2c1ncn2-c1nccc(N(C)C)n1
InChIInChI=1S/C13H12F3N7O/c1-22(2)7-4-5-17-12(19-7)23-6-18-8-9(23)20-11(13(14,15)16)21-10(8)24-3/h4-6H,1-3H3
InChIKeyXVGFEFJQFQSWCX-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.70
Rot. Bonds3

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

2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine (PubChem CID 69052875) has the molecular formula C13H12F3N7O and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine
PubChem CID69052875
Molecular FormulaC13H12F3N7O
Molecular Weight339.28 g/mol
Exact Mass339.11
IUPAC Name2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine
SMILESCOc1nc(C(F)(F)F)nc2c1ncn2-c1nccc(N(C)C)n1
InChIInChI=1S/C13H12F3N7O/c1-22(2)7-4-5-17-12(19-7)23-6-18-8-9(23)20-11(13(14,15)16)21-10(8)24-3/h4-6H,1-3H3
InChIKeyXVGFEFJQFQSWCX-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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Related Compounds

9-(4-methoxypyrimidin-2-yl)-9H-purin-6-amine
CID 165997086
6-Methoxy-9-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]purine
CID 46903494
9-Isopropyl-6-methoxy-9h-purine
CID 59267231
9-Ethyl-6-methoxypurine
CID 118600108
2,4-Dimethoxypteridin
CID 129656403
N-cyclopropyl-9-(2,6-dimethoxypyrimidin-4-yl)-2-(trifluoromethyl)purin-6-amine
CID 9951851
4-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-2-amine
CID 10020066
N-cyclopropyl-9-(4,6-dimethoxypyrimidin-2-yl)-2-(trifluoromethyl)purin-6-amine
CID 10045370
9-(2,4-dimethoxypyrimidin-5-yl)-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 10155127
N-cyclopropyl-9-(2,4-dimethoxypyrimidin-5-yl)-2-(trifluoromethyl)purin-6-amine
CID 68525273
3-(2,2-Difluorocyclopropyl)-8-methoxy-6-methylimidazo[1,5-a]pyrazine
CID 122652226
3-(2-Fluorocyclopropyl)-8-methoxy-6-methylimidazo[1,5-a]pyrazine
CID 122652403

Frequently Asked Questions

What is the IUPAC name of 2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine?
The IUPAC name of 2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine (CID 69052875) is 2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine.
What is the SMILES notation for 2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine?
The canonical SMILES for 2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine is COc1nc(C(F)(F)F)nc2c1ncn2-c1nccc(N(C)C)n1.
What is the InChIKey of 2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine?
The InChIKey is XVGFEFJQFQSWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N7O/c1-22(2)7-4-5-17-12(19-7)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 2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine?
2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-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 2-[6-methoxy-2-(trifluoromethyl)purin-9-yl]-N,N-dimethylpyrimidin-4-amine is sourced from PubChem (CID 69052875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).