benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate

C24H23N5O4 — CID 44893780

IUPACbenzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate
SMILESCc1ccc(N2CCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C24H23N5O4/c1-16-8-10-18(11-9-16)27-12-13-28-20-21(25-23(27)28)26(2)24(32)29(22(20)31)14-19(30)33-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
InChIKeyHZSGRDJMMRYCBW-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.10
Rot. Bonds5

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

benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 44893780) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate
PubChem CID44893780
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Namebenzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate
SMILESCc1ccc(N2CCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1
InChIInChI=1S/C24H23N5O4/c1-16-8-10-18(11-9-16)27-12-13-28-20-21(25-23(27)28)26(2)24(32)29(22(20)31)14-19(30)33-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3
InChIKeyHZSGRDJMMRYCBW-UHFFFAOYSA-N
XLogP2.10
TPSA91.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

benzyl 2-[7-hydroxy-1-methyl-9-(4-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 82018470
benzyl 2-[9-(3,4-dimethylphenyl)-1-methyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 664641
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
benzyl 2-[9-(4-chlorophenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 3337981
2-heptyl-4-methyl-6-(4-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5091688
methyl 2-(1-methyl-2,4-dioxo-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl)acetate
CID 5168390
benzyl 2-[(7R)-9-(3-methoxyphenyl)-1,7-dimethyl-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 40905790
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 6485048
2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44893769
4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4859914
4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 82018337
6-(4-chlorophenyl)-4-methyl-2-(3-phenylpropyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5001791

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate (CID 44893780) is benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate is Cc1ccc(N2CCn3c2nc2c3c(=O)n(CC(=O)OCc3ccccc3)c(=O)n2C)cc1.
What is the InChIKey of benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is HZSGRDJMMRYCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-16-8-10-18(11-9-16)27-12-13-28-20-21(25-23(27)28)26(2)24(32)29(22(20)31)14-19(30)33-15-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3.
What are the key properties of benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate?
benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 445.48 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 44893780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).