4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide

C24H25N5O4 — CID 121370444

IUPAC4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)cc1
InChIInChI=1S/C24H25N5O4/c1-5-25-21(30)17-9-11-18(12-10-17)33-23-26-20-19(22(31)28(4)24(32)27(20)3)29(23)14-16-8-6-7-15(2)13-16/h6-13H,5,14H2,1-4H3,(H,25,30)
InChIKeyLCOJYEDASIGUQG-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.33
Rot. Bonds6

About 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide

4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide (PubChem CID 121370444) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide.

Molecular Properties

Compound Name4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide
PubChem CID121370444
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)cc1
InChIInChI=1S/C24H25N5O4/c1-5-25-21(30)17-9-11-18(12-10-17)33-23-26-20-19(22(31)28(4)24(32)27(20)3)29(23)14-16-8-6-7-15(2)13-16/h6-13H,5,14H2,1-4H3,(H,25,30)
InChIKeyLCOJYEDASIGUQG-UHFFFAOYSA-N
XLogP2.33
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-(3-methoxyphenoxy)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 23990904
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
methyl 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
CID 4607938
1,3-dimethyl-8-(3-methylphenoxy)-7-[(2-methylphenyl)methyl]purine-2,6-dione
CID 5177216
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
7-[(2-fluorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4280650
1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-propan-2-ylsulfanylpurine-2,6-dione
CID 983304
methyl 4-(1,3-dimethyl-7-octyl-2,6-dioxopurin-8-yl)oxybenzoate
CID 4236224
7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
8-(1-hydroxypentyl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 118033717
8-[(2R)-2-hydroxypropyl]sulfanyl-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 986829

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide?
The IUPAC name of 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide (CID 121370444) is 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide.
What is the SMILES notation for 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide?
The canonical SMILES for 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide is CCNC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)cc1.
What is the InChIKey of 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide?
The InChIKey is LCOJYEDASIGUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-5-25-21(30)17-9-11-18(12-10-17)33-23-26-20-19(22(31)28(4)24(32)27(20)3)29(23)14-16-8-6-7-15(2)13-16/h6-13H,5,14H2,1-4H3,(H,25,30).
What are the key properties of 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide?
4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide has a molecular weight of 447.50 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]oxy-N-ethylbenzamide is sourced from PubChem (CID 121370444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).