ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate

C18H15ClN4O5 — CID 4963115

IUPACethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3oc(-c4ccc(Cl)cc4)cn32)n(C)c1=O
InChIInChI=1S/C18H15ClN4O5/c1-3-27-13(24)9-23-16(25)14-15(21(2)18(23)26)20-17-22(14)8-12(28-17)10-4-6-11(19)7-5-10/h4-8H,3,9H2,1-2H3
InChIKeyWJRPWQVJJWEEIT-UHFFFAOYSA-N
MW402.79 g/mol
LogP1.82
Rot. Bonds4

About ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate

ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate (PubChem CID 4963115) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate
PubChem CID4963115
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Nameethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc3oc(-c4ccc(Cl)cc4)cn32)n(C)c1=O
InChIInChI=1S/C18H15ClN4O5/c1-3-27-13(24)9-23-16(25)14-15(21(2)18(23)26)20-17-22(14)8-12(28-17)10-4-6-11(19)7-5-10/h4-8H,3,9H2,1-2H3
InChIKeyWJRPWQVJJWEEIT-UHFFFAOYSA-N
XLogP1.82
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-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

7-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18269560
4-methyl-2-[(4-methylphenyl)methyl]-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626122
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622
2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626511
ethyl 2-[6-(2-ethylphenyl)-4-methyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-2-yl]acetate
CID 16626855
2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626724
ethyl 2-[4,7-dimethyl-1,3-dioxo-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazol-2-yl]acetate
CID 16615225
2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16810790
ethyl 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 703754
methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 45494670
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
ethyl 2-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16619040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate?
The IUPAC name of ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate (CID 4963115) is ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate is CCOC(=O)Cn1c(=O)c2c(nc3oc(-c4ccc(Cl)cc4)cn32)n(C)c1=O.
What is the InChIKey of ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate?
The InChIKey is WJRPWQVJJWEEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c1-3-27-13(24)9-23-16(25)14-15(21(2)18(23)26)20-17-22(14)8-12(28-17)10-4-6-11(19)7-5-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate?
ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate has a molecular weight of 402.79 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate is sourced from PubChem (CID 4963115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).