2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide

C23H23N5O4 — CID 58312069

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide
SMILESCOc1ccc(Cc2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1
InChIInChI=1S/C23H23N5O4/c1-26-21-20(22(30)27(2)23(26)31)28(14-24-21)13-19(29)25-17-8-4-15(5-9-17)12-16-6-10-18(32-3)11-7-16/h4-11,14H,12-13H2,1-3H3,(H,25,29)
InChIKeyBJTBSCMCCPMSIV-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.67
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide (PubChem CID 58312069) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide
PubChem CID58312069
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide
SMILESCOc1ccc(Cc2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1
InChIInChI=1S/C23H23N5O4/c1-26-21-20(22(30)27(2)23(26)31)28(14-24-21)13-19(29)25-17-8-4-15(5-9-17)12-16-6-10-18(32-3)11-7-16/h4-11,14H,12-13H2,1-3H3,(H,25,29)
InChIKeyBJTBSCMCCPMSIV-UHFFFAOYSA-N
XLogP1.67
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide with MolForge

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Related Compounds

Mrs-1754
CID 6603931
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, compd. with N1-((4-methoxyphenyl)methyl)-N2,N2-dimethyl-N1-2-pyridinyl-1,2-ethanediamine (1:1)
CID 162821
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757
phenyl N-[4-[3-(2-hydroxyethoxymethyl)-9-oxo-5H-imidazo[1,2-a]purin-6-yl]phenyl]carbamate
CID 513852
9-(3-methoxyphenyl)-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3936354
N-[2-(4-methoxyphenyl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 675270
7-(3-methoxybenzyl)-1,3-dimethyl-8-phenoxy-1H-purine-2,6(3H,7H)-dione
CID 658095
8-Cyclopentylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336827
8-Cyclohexylamino-1,3-diethyl-7-(3-fluoro-4-methoxy-benzyl)-3,7-dihydro-purine-2,6-dione
CID 44336847
7-[5-[4-(2-Methoxyphenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 118724640

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide (CID 58312069) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide is COc1ccc(Cc2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide?
The InChIKey is BJTBSCMCCPMSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-26-21-20(22(30)27(2)23(26)31)28(14-24-21)13-19(29)25-17-8-4-15(5-9-17)12-16-6-10-18(32-3)11-7-16/h4-11,14H,12-13H2,1-3H3,(H,25,29).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide has a molecular weight of 433.47 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(4-methoxyphenyl)methyl]phenyl]acetamide is sourced from PubChem (CID 58312069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).