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

C20H25N5O4 — CID 73276820

IUPACethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)C2C(N=C3N(c4cccc(C)c4C)CCN32)N(C)C1=O
InChIInChI=1S/C20H25N5O4/c1-5-29-15(26)11-25-18(27)16-17(22(4)20(25)28)21-19-23(9-10-24(16)19)14-8-6-7-12(2)13(14)3/h6-8,16-17H,5,9-11H2,1-4H3
InChIKeyHBLOCHKUKUQQJM-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.95
Rot. Bonds4

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

ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 73276820) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate
PubChem CID73276820
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Nameethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate
SMILESCCOC(=O)CN1C(=O)C2C(N=C3N(c4cccc(C)c4C)CCN32)N(C)C1=O
InChIInChI=1S/C20H25N5O4/c1-5-29-15(26)11-25-18(27)16-17(22(4)20(25)28)21-19-23(9-10-24(16)19)14-8-6-7-12(2)13(14)3/h6-8,16-17H,5,9-11H2,1-4H3
InChIKeyHBLOCHKUKUQQJM-UHFFFAOYSA-N
XLogP0.95
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2,3-dimethylphenyl)-4-methyl-2-[(3-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73328822
4-methyl-6-(2-methylphenyl)-2-[(2-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78372305
6-(2,3-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73276828
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224
2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetohydrazide
CID 78345761
ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 156593150
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 78413797
4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78331358
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413554
ethyl 4-[4-methyl-1,3-dioxo-2-(3-phenylpropyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-6-yl]benzoate
CID 78369501
ethyl 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 78305200
6-(2-methoxyphenyl)-4-methyl-2-prop-2-enyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate (CID 73276820) is ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate is CCOC(=O)CN1C(=O)C2C(N=C3N(c4cccc(C)c4C)CCN32)N(C)C1=O.
What is the InChIKey of ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is HBLOCHKUKUQQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-5-29-15(26)11-25-18(27)16-17(22(4)20(25)28)21-19-23(9-10-24(16)19)14-8-6-7-12(2)13(14)3/h6-8,16-17H,5,9-11H2,1-4H3.
What are the key properties of ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate?
ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 399.45 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(2,3-dimethylphenyl)-4-methyl-1,3-dioxo-4a,7,8,9a-tetrahydropurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 73276820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).