ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate

C23H29N5O4 — CID 73284396

IUPACethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)C2C(N=C3N(c4cc(C)cc(C)c4)C(C)=C(C)N32)N(C)C1=O
InChIInChI=1S/C23H29N5O4/c1-7-32-18(29)8-9-26-21(30)19-20(25(6)23(26)31)24-22-27(15(4)16(5)28(19)22)17-11-13(2)10-14(3)12-17/h10-12,19-20H,7-9H2,1-6H3
InChIKeyWHAIEAJVAGWXDD-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.59
Rot. Bonds5

About ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate

ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate (PubChem CID 73284396) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
PubChem CID73284396
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Nameethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
SMILESCCOC(=O)CCN1C(=O)C2C(N=C3N(c4cc(C)cc(C)c4)C(C)=C(C)N32)N(C)C1=O
InChIInChI=1S/C23H29N5O4/c1-7-32-18(29)8-9-26-21(30)19-20(25(6)23(26)31)24-22-27(15(4)16(5)28(19)22)17-11-13(2)10-14(3)12-17/h10-12,19-20H,7-9H2,1-6H3
InChIKeyWHAIEAJVAGWXDD-UHFFFAOYSA-N
XLogP2.59
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281426
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-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74536249
6-(3-methoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280997
methyl 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73281040
ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
CID 73327316
6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369942
2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
CID 78305325
6-(3-chloro-4-methylphenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413685
methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 78413709
6-(4-ethoxyphenyl)-4,7,8-trimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305219
6-(2,4-dimethoxyphenyl)-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280894

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?
The IUPAC name of ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate (CID 73284396) is ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate is CCOC(=O)CCN1C(=O)C2C(N=C3N(c4cc(C)cc(C)c4)C(C)=C(C)N32)N(C)C1=O.
What is the InChIKey of ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?
The InChIKey is WHAIEAJVAGWXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-7-32-18(29)8-9-26-21(30)19-20(25(6)23(26)31)24-22-27(15(4)16(5)28(19)22)17-11-13(2)10-14(3)12-17/h10-12,19-20H,7-9H2,1-6H3.
What are the key properties of ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate?
ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate has a molecular weight of 439.52 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(3,5-dimethylphenyl)-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate is sourced from PubChem (CID 73284396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).