ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate

C17H23N5O4 — CID 16812086

IUPACethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
SMILESCCOC(=O)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C17H23N5O4/c1-7-26-11(23)9-21-10(17(2,3)4)8-22-12-13(18-15(21)22)19(5)16(25)20(6)14(12)24/h8H,7,9H2,1-6H3
InChIKeyRPBRNRKUEYOXFX-UHFFFAOYSA-N
MW361.40 g/mol
LogP0.55
Rot. Bonds3

About ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate

ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate (PubChem CID 16812086) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
PubChem CID16812086
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Nameethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
SMILESCCOC(=O)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C17H23N5O4/c1-7-26-11(23)9-21-10(17(2,3)4)8-22-12-13(18-15(21)22)19(5)16(25)20(6)14(12)24/h8H,7,9H2,1-6H3
InChIKeyRPBRNRKUEYOXFX-UHFFFAOYSA-N
XLogP0.55
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
The IUPAC name of ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate (CID 16812086) is ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate.
What is the SMILES notation for ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
The canonical SMILES for ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate is CCOC(=O)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
The InChIKey is RPBRNRKUEYOXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-7-26-11(23)9-21-10(17(2,3)4)8-22-12-13(18-15(21)22)19(5)16(25)20(6)14(12)24/h8H,7,9H2,1-6H3.
What are the key properties of ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate has a molecular weight of 361.40 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate is sourced from PubChem (CID 16812086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).