methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate

C12H15N5O4 — CID 75117408

IUPACmethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
SMILESCOC(=O)CN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C12H15N5O4/c1-6-4-17-8-9(15(2)12(20)14-10(8)19)13-11(17)16(6)5-7(18)21-3/h4,8-9H,5H2,1-3H3,(H,14,19,20)
InChIKeyRBWXFGYEZQQLBZ-UHFFFAOYSA-N
MW293.28 g/mol
LogP-1.12
Rot. Bonds2

About methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate

methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate (PubChem CID 75117408) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
PubChem CID75117408
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Namemethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
SMILESCOC(=O)CN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C12H15N5O4/c1-6-4-17-8-9(15(2)12(20)14-10(8)19)13-11(17)16(6)5-7(18)21-3/h4,8-9H,5H2,1-3H3,(H,14,19,20)
InChIKeyRBWXFGYEZQQLBZ-UHFFFAOYSA-N
XLogP-1.12
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate with MolForge

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Related Compounds

methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
4,6,7-Trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73165284
4,7-Dimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73256962
Ethyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 73280503
6-(3-Ethoxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281639
Ethyl 4-[2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperazine-1-carboxylate
CID 73283843
6-[2-(Butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284103
6-[2-(2,6-Dimethylmorpholin-4-yl)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73329112
6-[2-(Dimethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74441810
Methyl 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 74442402

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The IUPAC name of methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate (CID 75117408) is methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate.
What is the SMILES notation for methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The canonical SMILES for methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate is COC(=O)CN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C.
What is the InChIKey of methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
The InChIKey is RBWXFGYEZQQLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-6-4-17-8-9(15(2)12(20)14-10(8)19)13-11(17)16(6)5-7(18)21-3/h4,8-9H,5H2,1-3H3,(H,14,19,20).
What are the key properties of methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate?
methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate has a molecular weight of 293.28 g/mol, XLogP of -1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate is sourced from PubChem (CID 75117408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).