benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate

C22H27N5O4 — CID 73284350

IUPACbenzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
SMILESCCCCN1C(C)=CN2C1=NC1C2C(=O)N(CC(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C22H27N5O4/c1-4-5-11-25-15(2)12-26-18-19(23-21(25)26)24(3)22(30)27(20(18)29)13-17(28)31-14-16-9-7-6-8-10-16/h6-10,12,18-19H,4-5,11,13-14H2,1-3H3
InChIKeyCUISKVCMTPSSJP-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.97
Rot. Bonds7

About benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate

benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate (PubChem CID 73284350) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate.

Molecular Properties

Compound Namebenzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
PubChem CID73284350
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Namebenzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
SMILESCCCCN1C(C)=CN2C1=NC1C2C(=O)N(CC(=O)OCc2ccccc2)C(=O)N1C
InChIInChI=1S/C22H27N5O4/c1-4-5-11-25-15(2)12-26-18-19(23-21(25)26)24(3)22(30)27(20(18)29)13-17(28)31-14-16-9-7-6-8-10-16/h6-10,12,18-19H,4-5,11,13-14H2,1-3H3
InChIKeyCUISKVCMTPSSJP-UHFFFAOYSA-N
XLogP1.97
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate with MolForge

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Related Compounds

benzyl 2-[4,7-dimethyl-6-(2-morpholin-4-ylethyl)-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73283779
ethyl 3-[4,7-dimethyl-1,3-dioxo-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]propanoate
CID 73327316
4,7-dimethyl-2-(2-phenylethyl)-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73326739
benzyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate
CID 73283172
6-(3-ethoxypropyl)-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305636
methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73280981
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74776157
ethyl 2-[6-(3-chlorophenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 156593150
ethyl 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 78305200
6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281527
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate?
The IUPAC name of benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate (CID 73284350) is benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate.
What is the SMILES notation for benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate?
The canonical SMILES for benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate is CCCCN1C(C)=CN2C1=NC1C2C(=O)N(CC(=O)OCc2ccccc2)C(=O)N1C.
What is the InChIKey of benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate?
The InChIKey is CUISKVCMTPSSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-4-5-11-25-15(2)12-26-18-19(23-21(25)26)24(3)22(30)27(20(18)29)13-17(28)31-14-16-9-7-6-8-10-16/h6-10,12,18-19H,4-5,11,13-14H2,1-3H3.
What are the key properties of benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate?
benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate has a molecular weight of 425.49 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(6-butyl-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetate is sourced from PubChem (CID 73284350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).