ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate

C18H18F3N5O2 — CID 5271732

IUPACethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C18H18F3N5O2/c1-4-28-16(27)12-7-5-11(6-8-12)9-26-10-22-13-14(25(2)3)23-17(18(19,20)21)24-15(13)26/h5-8,10H,4,9H2,1-3H3
InChIKeyODGULMVQGXWGLQ-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.14
Rot. Bonds5

About ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate

ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate (PubChem CID 5271732) has the molecular formula C18H18F3N5O2 and a molecular weight of 393.37 g/mol. Its IUPAC name is ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate
PubChem CID5271732
Molecular FormulaC18H18F3N5O2
Molecular Weight393.37 g/mol
Exact Mass393.14
IUPAC Nameethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1
InChIInChI=1S/C18H18F3N5O2/c1-4-28-16(27)12-7-5-11(6-8-12)9-26-10-22-13-14(25(2)3)23-17(18(19,20)21)24-15(13)26/h5-8,10H,4,9H2,1-3H3
InChIKeyODGULMVQGXWGLQ-UHFFFAOYSA-N
XLogP3.14
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate (CID 5271732) is ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate is CCOC(=O)c1ccc(Cn2cnc3c(N(C)C)nc(C(F)(F)F)nc32)cc1.
What is the InChIKey of ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate?
The InChIKey is ODGULMVQGXWGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2/c1-4-28-16(27)12-7-5-11(6-8-12)9-26-10-22-13-14(25(2)3)23-17(18(19,20)21)24-15(13)26/h5-8,10H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate?
ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate has a molecular weight of 393.37 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(dimethylamino)-2-(trifluoromethyl)purin-9-yl]methyl]benzoate is sourced from PubChem (CID 5271732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).