ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate

C22H25N5O5 — CID 16626084

IUPACethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate
SMILESCCOC(=O)CCn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(C)cn23)n(C)c1=O
InChIInChI=1S/C22H25N5O5/c1-6-32-17(28)9-10-25-20(29)18-19(24(4)22(25)30)23-21-26(18)12-14(3)27(21)15-11-13(2)7-8-16(15)31-5/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyFRTSKIMYKCUJTA-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.72
Rot. Bonds6

About ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate

ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate (PubChem CID 16626084) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate
PubChem CID16626084
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Nameethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate
SMILESCCOC(=O)CCn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(C)cn23)n(C)c1=O
InChIInChI=1S/C22H25N5O5/c1-6-32-17(28)9-10-25-20(29)18-19(24(4)22(25)30)23-21-26(18)12-14(3)27(21)15-11-13(2)7-8-16(15)31-5/h7-8,11-12H,6,9-10H2,1-5H3
InChIKeyFRTSKIMYKCUJTA-UHFFFAOYSA-N
XLogP1.72
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?
The IUPAC name of ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate (CID 16626084) is ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate is CCOC(=O)CCn1c(=O)c2c(nc3n(-c4cc(C)ccc4OC)c(C)cn23)n(C)c1=O.
What is the InChIKey of ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?
The InChIKey is FRTSKIMYKCUJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-6-32-17(28)9-10-25-20(29)18-19(24(4)22(25)30)23-21-26(18)12-14(3)27(21)15-11-13(2)7-8-16(15)31-5/h7-8,11-12H,6,9-10H2,1-5H3.
What are the key properties of ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate?
ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate has a molecular weight of 439.47 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate is sourced from PubChem (CID 16626084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).