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

C24H20FN5O4 — CID 16623855

IUPACbenzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H20FN5O4/c1-15-12-28-20-21(26-23(28)30(15)18-10-8-17(25)9-11-18)27(2)24(33)29(22(20)32)13-19(31)34-14-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3
InChIKeyFQNNIKXBSNAROF-UHFFFAOYSA-N
MW461.45 g/mol
LogP2.33
Rot. Bonds5

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

benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (PubChem CID 16623855) has the molecular formula C24H20FN5O4 and a molecular weight of 461.45 g/mol. Its IUPAC name is benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
PubChem CID16623855
Molecular FormulaC24H20FN5O4
Molecular Weight461.45 g/mol
Exact Mass461.15
IUPAC Namebenzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
SMILESCc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H20FN5O4/c1-15-12-28-20-21(26-23(28)30(15)18-10-8-17(25)9-11-18)27(2)24(33)29(22(20)32)13-19(31)34-14-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3
InChIKeyFQNNIKXBSNAROF-UHFFFAOYSA-N
XLogP2.33
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The IUPAC name of benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate (CID 16623855) is benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate.
What is the SMILES notation for benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The canonical SMILES for benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is Cc1cn2c3c(=O)n(CC(=O)OCc4ccccc4)c(=O)n(C)c3nc2n1-c1ccc(F)cc1.
What is the InChIKey of benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
The InChIKey is FQNNIKXBSNAROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O4/c1-15-12-28-20-21(26-23(28)30(15)18-10-8-17(25)9-11-18)27(2)24(33)29(22(20)32)13-19(31)34-14-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3.
What are the key properties of benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate?
benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate has a molecular weight of 461.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[6-(4-fluorophenyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate is sourced from PubChem (CID 16623855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).