7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione

C18H22N4O5 — CID 1263492

IUPAC7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione
SMILESCCOc1ccc(Cn2c(=O)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1OCC
InChIInChI=1S/C18H22N4O5/c1-5-26-12-8-7-11(9-13(12)27-6-2)10-22-14-15(19-17(22)24)20(3)18(25)21(4)16(14)23/h7-9H,5-6,10H2,1-4H3,(H,19,24)
InChIKeyGGPVOCTYYNEMSM-UHFFFAOYSA-N
MW374.40 g/mol
LogP0.57
Rot. Bonds6

About 7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione

7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione (PubChem CID 1263492) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is 7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione.

Molecular Properties

Compound Name7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione
PubChem CID1263492
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Name7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione
SMILESCCOc1ccc(Cn2c(=O)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1OCC
InChIInChI=1S/C18H22N4O5/c1-5-26-12-8-7-11(9-13(12)27-6-2)10-22-14-15(19-17(22)24)20(3)18(25)21(4)16(14)23/h7-9H,5-6,10H2,1-4H3,(H,19,24)
InChIKeyGGPVOCTYYNEMSM-UHFFFAOYSA-N
XLogP0.57
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione
CID 549209
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
CID 712735
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione
CID 1081327
dipotassium;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-1,3-dimethylpurine-2,6-dione;7-[[3,4-bis(phenylmethoxy)phenyl]methyl]-8-bromo-3-methylpurine-2,6-dione;hydride;iodomethane;oxido formate
CID 158699810
8-(4-chloro-2-cyclohexylphenoxy)-7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5134530
2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4006334
6-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1044582
8-ethoxy-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 846281
1-[(3-ethoxy-4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 167490981
N-[4-[chloro(difluoro)methoxy]phenyl]-2-[7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetamide
CID 4045672
3-[(3-ethoxy-4-methoxyphenyl)methyl]-6-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138737245
N-[(3,4-diethoxyphenyl)methyl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidin-7-yl)acetamide
CID 53111925

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione?
The IUPAC name of 7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione (CID 1263492) is 7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione.
What is the SMILES notation for 7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione?
The canonical SMILES for 7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione is CCOc1ccc(Cn2c(=O)[nH]c3c2c(=O)n(C)c(=O)n3C)cc1OCC.
What is the InChIKey of 7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione?
The InChIKey is GGPVOCTYYNEMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-5-26-12-8-7-11(9-13(12)27-6-2)10-22-14-15(19-17(22)24)20(3)18(25)21(4)16(14)23/h7-9H,5-6,10H2,1-4H3,(H,19,24).
What are the key properties of 7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione?
7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione has a molecular weight of 374.40 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione is sourced from PubChem (CID 1263492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).