ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate

C24H21N5O4 — CID 34638597

IUPACethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C24H21N5O4/c1-4-33-22(31)16-10-12-17(13-11-16)29-18(15-8-6-5-7-9-15)14-28-19-20(25-23(28)29)26(2)24(32)27(3)21(19)30/h5-14H,4H2,1-3H3
InChIKeyVVMJCQUCCPETMR-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.52
Rot. Bonds4

About ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate

ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate (PubChem CID 34638597) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
PubChem CID34638597
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Nameethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C24H21N5O4/c1-4-33-22(31)16-10-12-17(13-11-16)29-18(15-8-6-5-7-9-15)14-28-19-20(25-23(28)29)26(2)24(32)27(3)21(19)30/h5-14H,4H2,1-3H3
InChIKeyVVMJCQUCCPETMR-UHFFFAOYSA-N
XLogP2.52
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate 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

2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3768877
ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzoate
CID 16614317
6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183580
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
CID 4902116
6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1039534
6-(2-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1383251
7-(4-chlorophenyl)-6-(4-ethylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3737806
7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572
ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate
CID 16626855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate?
The IUPAC name of ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate (CID 34638597) is ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate.
What is the SMILES notation for ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate?
The canonical SMILES for ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate is CCOC(=O)c1ccc(-n2c(-c3ccccc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate?
The InChIKey is VVMJCQUCCPETMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c1-4-33-22(31)16-10-12-17(13-11-16)29-18(15-8-6-5-7-9-15)14-28-19-20(25-23(28)29)26(2)24(32)27(3)21(19)30/h5-14H,4H2,1-3H3.
What are the key properties of ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate?
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate has a molecular weight of 443.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate is sourced from PubChem (CID 34638597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).