2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one

C13H13N5O3 — CID 135491182

IUPAC2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
SMILESCOc1ccc(-n2cnc3c(=O)[nH]c(N)nc32)cc1OC
InChIInChI=1S/C13H13N5O3/c1-20-8-4-3-7(5-9(8)21-2)18-6-15-10-11(18)16-13(14)17-12(10)19/h3-6H,1-2H3,(H3,14,16,17,19)
InChIKeyWTMGRTFPZSBBDN-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.71
Rot. Bonds3

About 2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one

2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one (PubChem CID 135491182) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
PubChem CID135491182
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
SMILESCOc1ccc(-n2cnc3c(=O)[nH]c(N)nc32)cc1OC
InChIInChI=1S/C13H13N5O3/c1-20-8-4-3-7(5-9(8)21-2)18-6-15-10-11(18)16-13(14)17-12(10)19/h3-6H,1-2H3,(H3,14,16,17,19)
InChIKeyWTMGRTFPZSBBDN-UHFFFAOYSA-N
XLogP0.71
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-9-(3-methylphenyl)-1H-purin-6-one
CID 135416977
2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
CID 135539668
2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one
CID 135958418
N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide
CID 135482506
2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride
CID 136934341
2-amino-9-(2-bromophenyl)-1H-purin-6-one
CID 135491134
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
9-(4-methoxyphenyl)-1H-purin-6-one
CID 135491131
3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride
CID 135491173
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one
CID 174920146
2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluoro-4-methoxyphenyl)methoxy]phosphinic acid
CID 137014446

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one (CID 135491182) is 2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one is COc1ccc(-n2cnc3c(=O)[nH]c(N)nc32)cc1OC.
What is the InChIKey of 2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one?
The InChIKey is WTMGRTFPZSBBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-20-8-4-3-7(5-9(8)21-2)18-6-15-10-11(18)16-13(14)17-12(10)19/h3-6H,1-2H3,(H3,14,16,17,19).
What are the key properties of 2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one?
2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one has a molecular weight of 287.28 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one is sourced from PubChem (CID 135491182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).