methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate

C13H15N5O4 — CID 6463161

IUPACmethyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
SMILESCOC(=O)Cn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C13H15N5O4/c1-7-5-18-9-10(15(2)13(21)16(3)11(9)20)14-12(18)17(7)6-8(19)22-4/h5H,6H2,1-4H3
InChIKeyCDHLGNSSBDVZQQ-UHFFFAOYSA-N
MW305.29 g/mol
LogP-0.83
Rot. Bonds2

About methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate

methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate (PubChem CID 6463161) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
PubChem CID6463161
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Namemethyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
SMILESCOC(=O)Cn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C13H15N5O4/c1-7-5-18-9-10(15(2)13(21)16(3)11(9)20)14-12(18)17(7)6-8(19)22-4/h5H,6H2,1-4H3
InChIKeyCDHLGNSSBDVZQQ-UHFFFAOYSA-N
XLogP-0.83
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate with MolForge

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Related Compounds

methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 45494670
6-(2-hydroxyethyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 709796
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610172
ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 16812086
4,7-dimethyl-2,6-bis(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 6485051
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622
methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 7152023
6-[3-(dimethylamino)propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4969814
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]purino[7,8-a]imidazole-1,3-dione
CID 17497963
methyl 2-[2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)phenoxy]acetate
CID 7586079
ethyl 2-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16619040

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
The IUPAC name of methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate (CID 6463161) is methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate.
What is the SMILES notation for methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
The canonical SMILES for methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate is COC(=O)Cn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
The InChIKey is CDHLGNSSBDVZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-7-5-18-9-10(15(2)13(21)16(3)11(9)20)14-12(18)17(7)6-8(19)22-4/h5H,6H2,1-4H3.
What are the key properties of methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate?
methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate has a molecular weight of 305.29 g/mol, XLogP of -0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate is sourced from PubChem (CID 6463161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).