9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione

C13H12N4O3 — CID 174959582

IUPAC9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c(=O)[nH]c(=O)[nH]c32)cc1
InChIInChI=1S/C13H12N4O3/c1-20-9-4-2-8(3-5-9)6-17-7-14-10-11(17)15-13(19)16-12(10)18/h2-5,7H,6H2,1H3,(H2,15,16,18,19)
InChIKeyNTVQATBAOSVVMT-UHFFFAOYSA-N
MW272.26 g/mol
LogP0.47
Rot. Bonds3

About 9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione

9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione (PubChem CID 174959582) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
PubChem CID174959582
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione
SMILESCOc1ccc(Cn2cnc3c(=O)[nH]c(=O)[nH]c32)cc1
InChIInChI=1S/C13H12N4O3/c1-20-9-4-2-8(3-5-9)6-17-7-14-10-11(17)15-13(19)16-12(10)18/h2-5,7H,6H2,1H3,(H2,15,16,18,19)
InChIKeyNTVQATBAOSVVMT-UHFFFAOYSA-N
XLogP0.47
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-[(3-fluorophenyl)methyl]-3H-purine-2,6-dione
CID 174428875
5-amino-1-benzylimidazole-4-carboxamide;9-benzyl-3H-purine-2,6-dione;diethyl carbonate
CID 91451712
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
CID 135845144
9-(3-methylbutyl)-3H-purine-2,6-dione
CID 57008768
1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 134540798
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413
9-[(4-methoxyphenyl)methyl]-2,6-dimethylpurine
CID 71171876
5-fluoro-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 3069741
1-[(4-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-4-amine
CID 141220719
11-[(4-fluorophenyl)methyl]-5-[(4-methoxyphenyl)methyl]-3,5,7,9,11,13-hexazatricyclo[8.3.0.02,6]trideca-1(10),2,6,8,12-pentaen-4-one
CID 71523883
2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
CID 170722633
methyl 5-fluoro-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-4-carboxylate
CID 154942266

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione (CID 174959582) is 9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione is COc1ccc(Cn2cnc3c(=O)[nH]c(=O)[nH]c32)cc1.
What is the InChIKey of 9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione?
The InChIKey is NTVQATBAOSVVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-20-9-4-2-8(3-5-9)6-17-7-14-10-11(17)15-13(19)16-12(10)18/h2-5,7H,6H2,1H3,(H2,15,16,18,19).
What are the key properties of 9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione?
9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione has a molecular weight of 272.26 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 174959582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).