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

C19H19N5O4 — CID 16797990

IUPACmethyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H19N5O4/c1-11-5-7-13(8-6-11)24-12(2)9-22-15-16(20-18(22)24)21(3)19(27)23(17(15)26)10-14(25)28-4/h5-9H,10H2,1-4H3
InChIKeyNFHYBIHXYJDIDF-UHFFFAOYSA-N
MW381.39 g/mol
LogP0.93
Rot. Bonds3

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

methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16797990) has the molecular formula C19H19N5O4 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
PubChem CID16797990
Molecular FormulaC19H19N5O4
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Namemethyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCOC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(C)cn23)n(C)c1=O
InChIInChI=1S/C19H19N5O4/c1-11-5-7-13(8-6-11)24-12(2)9-22-15-16(20-18(22)24)21(3)19(27)23(17(15)26)10-14(25)28-4/h5-9H,10H2,1-4H3
InChIKeyNFHYBIHXYJDIDF-UHFFFAOYSA-N
XLogP0.93
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

methyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 7152023
methyl 2-[6-(3-chloro-4-methoxyphenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16618568
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
CID 4902116
methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6463161
6-(4-chlorophenyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 4887538
6-(4-fluorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892729
6-(4-chlorophenyl)-2-(2-methoxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4888655
4-(2-ethyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)benzamide
CID 45498296
methyl 2-[2-[(4-chlorophenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 45494670
4-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16626073
4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide
CID 66485660
ethyl 2-[4,7-dimethyl-2-[(4-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16623622

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 16797990) is methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is COC(=O)Cn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(C)cn23)n(C)c1=O.
What is the InChIKey of methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is NFHYBIHXYJDIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4/c1-11-5-7-13(8-6-11)24-12(2)9-22-15-16(20-18(22)24)21(3)19(27)23(17(15)26)10-14(25)28-4/h5-9H,10H2,1-4H3.
What are the key properties of methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 381.39 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16797990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).