methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate

C10H12N4O4 — CID 6472299

IUPACmethyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
SMILESCOC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C10H12N4O4/c1-12-8-7(9(16)13(2)10(12)17)11-5-14(8)4-6(15)18-3/h5H,4H2,1-3H3
InChIKeyCBIGMAWGOFTYPN-UHFFFAOYSA-N
MW252.23 g/mol
LogP-1.39
Rot. Bonds2

About methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate

methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate (PubChem CID 6472299) has the molecular formula C10H12N4O4 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
PubChem CID6472299
Molecular FormulaC10H12N4O4
Molecular Weight252.23 g/mol
Exact Mass252.09
IUPAC Namemethyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
SMILESCOC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C10H12N4O4/c1-12-8-7(9(16)13(2)10(12)17)11-5-14(8)4-6(15)18-3/h5H,4H2,1-3H3
InChIKeyCBIGMAWGOFTYPN-UHFFFAOYSA-N
XLogP-1.39
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-1.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 23610222
1,3-dimethyl-9-(2-pyrrol-1-ylethyl)purine-2,6-dione
CID 66576032
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(8-methoxyquinolin-5-yl)acetamide
CID 23610230
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[(4-methylphenyl)methylideneamino]acetamide
CID 4665640
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135614243
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135615224
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 135934039
9-acetyl-1,3-dimethylpurine-2,6-dione
CID 91727362
9-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23770620
4-(1,3-dimethyl-2,6-dioxopurin-9-yl)butanenitrile
CID 162419679
2-(1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(3-oxo-1H-2-benzofuran-5-yl)acetamide
CID 2956330
N-[3-[[2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetyl]amino]phenyl]-2-methylbenzamide
CID 2211133

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate?
The IUPAC name of methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate (CID 6472299) is methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate.
What is the SMILES notation for methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate?
The canonical SMILES for methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate is COC(=O)Cn1cnc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate?
The InChIKey is CBIGMAWGOFTYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O4/c1-12-8-7(9(16)13(2)10(12)17)11-5-14(8)4-6(15)18-3/h5H,4H2,1-3H3.
What are the key properties of methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate?
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate has a molecular weight of 252.23 g/mol, XLogP of -1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate is sourced from PubChem (CID 6472299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).