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

C19H18ClN5O5 — CID 16618568

IUPACmethyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(OC)c(Cl)c4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H18ClN5O5/c1-10-8-23-15-16(22(2)19(28)24(17(15)27)9-14(26)30-4)21-18(23)25(10)11-5-6-13(29-3)12(20)7-11/h5-8H,9H2,1-4H3
InChIKeyAZLGVDPYRBUSFY-UHFFFAOYSA-N
MW431.84 g/mol
LogP1.28
Rot. Bonds4

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

methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16618568) has the molecular formula C19H18ClN5O5 and a molecular weight of 431.84 g/mol. Its IUPAC name is methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
PubChem CID16618568
Molecular FormulaC19H18ClN5O5
Molecular Weight431.84 g/mol
Exact Mass431.10
IUPAC Namemethyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(OC)c(Cl)c4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H18ClN5O5/c1-10-8-23-15-16(22(2)19(28)24(17(15)27)9-14(26)30-4)21-18(23)25(10)11-5-6-13(29-3)12(20)7-11/h5-8H,9H2,1-4H3
InChIKeyAZLGVDPYRBUSFY-UHFFFAOYSA-N
XLogP1.28
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[6-(3-chloro-4-methoxyphenyl)-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-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 7152023
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
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
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
CID 4902116
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 3-[6-(2-methoxy-5-methylphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]propanoate
CID 16626084
6-(3-chlorophenyl)-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613902
6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 3163018
6-(4-fluorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892729
4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
CID 45498296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 16618568) is methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is COC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(OC)c(Cl)c4)c(C)cn23)n(C)c1=O.
What is the InChIKey of methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is AZLGVDPYRBUSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O5/c1-10-8-23-15-16(22(2)19(28)24(17(15)27)9-14(26)30-4)21-18(23)25(10)11-5-6-13(29-3)12(20)7-11/h5-8H,9H2,1-4H3.
What are the key properties of methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 431.84 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16618568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).