methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate

C18H16ClN5O4 — CID 7152023

IUPACmethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C18H16ClN5O4/c1-10-8-22-14-15(20-17(22)24(10)12-6-4-5-11(19)7-12)21(2)18(27)23(16(14)26)9-13(25)28-3/h4-8H,9H2,1-3H3
InChIKeyRYGDQIBSCKQKEW-UHFFFAOYSA-N
MW401.81 g/mol
LogP1.27
Rot. Bonds3

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

methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 7152023) has the molecular formula C18H16ClN5O4 and a molecular weight of 401.81 g/mol. Its IUPAC name is methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
PubChem CID7152023
Molecular FormulaC18H16ClN5O4
Molecular Weight401.81 g/mol
Exact Mass401.09
IUPAC Namemethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C18H16ClN5O4/c1-10-8-22-14-15(20-17(22)24(10)12-6-4-5-11(19)7-12)21(2)18(27)23(16(14)26)9-13(25)28-3/h4-8H,9H2,1-3H3
InChIKeyRYGDQIBSCKQKEW-UHFFFAOYSA-N
XLogP1.27
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[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

methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16618568
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613902
methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 45494670
6-(4-chlorophenyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 4887538
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655
methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6463161
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
CID 4902116
6-(3-chlorophenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 82018389
methyl 2-[6-(2-chlorophenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 6492636
6-(4-fluorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892729
2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione
CID 17495709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 7152023) is methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is COC(=O)Cn1c(=O)c2c(nc3n(-c4cccc(Cl)c4)c(C)cn23)n(C)c1=O.
What is the InChIKey of methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is RYGDQIBSCKQKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4/c1-10-8-22-14-15(20-17(22)24(10)12-6-4-5-11(19)7-12)21(2)18(27)23(16(14)26)9-13(25)28-3/h4-8H,9H2,1-3H3.
What are the key properties of methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 401.81 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 7152023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).