ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate

C18H25N5O4 — CID 3163141

IUPACethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate
SMILESCCCn1c(C)c(C)n2c3c(=O)n(CCC(=O)OCC)c(=O)n(C)c3nc12
InChIInChI=1S/C18H25N5O4/c1-6-9-21-11(3)12(4)23-14-15(19-17(21)23)20(5)18(26)22(16(14)25)10-8-13(24)27-7-2/h6-10H2,1-5H3
InChIKeyZUSARDJZOJDOTH-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.13
Rot. Bonds6

About ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate

ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate (PubChem CID 3163141) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate
PubChem CID3163141
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Nameethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate
SMILESCCCn1c(C)c(C)n2c3c(=O)n(CCC(=O)OCC)c(=O)n(C)c3nc12
InChIInChI=1S/C18H25N5O4/c1-6-9-21-11(3)12(4)23-14-15(19-17(21)23)20(5)18(26)22(16(14)25)10-8-13(24)27-7-2/h6-10H2,1-5H3
InChIKeyZUSARDJZOJDOTH-UHFFFAOYSA-N
XLogP1.13
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate with MolForge

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Related Compounds

ethyl 3-(6-butan-2-yl-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)propanoate
CID 16610231
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700
ethyl 3-[6-(furan-2-ylmethyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate
CID 44895550
ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6485010
4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16811953
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7214203
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate
CID 71961845
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
6-(2-hydroxyethyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4912465
ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate?
The IUPAC name of ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate (CID 3163141) is ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate is CCCn1c(C)c(C)n2c3c(=O)n(CCC(=O)OCC)c(=O)n(C)c3nc12.
What is the InChIKey of ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate?
The InChIKey is ZUSARDJZOJDOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-6-9-21-11(3)12(4)23-14-15(19-17(21)23)20(5)18(26)22(16(14)25)10-8-13(24)27-7-2/h6-10H2,1-5H3.
What are the key properties of ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate?
ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate has a molecular weight of 375.43 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,7,8-trimethyl-1,3-dioxo-6-propylpurino[7,8-a]imidazol-2-yl)propanoate is sourced from PubChem (CID 3163141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).