ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C14H16N6O4 — CID 630402

IUPACethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCOC(=O)Cn1c(-n2ccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H16N6O4/c1-4-24-9(21)7-20-10-11(16-13(20)19-6-5-15-8-19)17(2)14(23)18(3)12(10)22/h5-6,8H,4,7H2,1-3H3
InChIKeyPLYYNMDCTDGKNN-UHFFFAOYSA-N
MW332.32 g/mol
LogP-0.82
Rot. Bonds4

About ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 630402) has the molecular formula C14H16N6O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID630402
Molecular FormulaC14H16N6O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Nameethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCCOC(=O)Cn1c(-n2ccnc2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H16N6O4/c1-4-24-9(21)7-20-10-11(16-13(20)19-6-5-15-8-19)17(2)14(23)18(3)12(10)22/h5-6,8H,4,7H2,1-3H3
InChIKeyPLYYNMDCTDGKNN-UHFFFAOYSA-N
XLogP-0.82
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6485010
ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 16812086
ethyl 2-(7-butyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3178512
ethyl 2-[8-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
CID 7219674
ethyl 2-(1,3-dimethyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)sulfanylacetate
CID 788442
benzyl 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 979446
ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate
CID 70943290
ethyl 2-[1-methyl-10-(4-methylphenyl)-2,4-dioxo-6,7,8,9-tetrahydropurino[7,8-a][1,3]diazepin-3-yl]acetate
CID 652214
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-7-yl)-N,N-diethylacetamide
CID 171109536
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
ethyl 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetate
CID 4894490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 630402) is ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is CCOC(=O)Cn1c(-n2ccnc2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is PLYYNMDCTDGKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4/c1-4-24-9(21)7-20-10-11(16-13(20)19-6-5-15-8-19)17(2)14(23)18(3)12(10)22/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 332.32 g/mol, XLogP of -0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(8-imidazol-1-yl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 630402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).