2-amino-9-(3-methylphenyl)-1H-purin-6-one

C12H11N5O — CID 135416977

IUPAC2-amino-9-(3-methylphenyl)-1H-purin-6-one
SMILESCc1cccc(-n2cnc3c(=O)[nH]c(N)nc32)c1
InChIInChI=1S/C12H11N5O/c1-7-3-2-4-8(5-7)17-6-14-9-10(17)15-12(13)16-11(9)18/h2-6H,1H3,(H3,13,15,16,18)
InChIKeyFDIHUUUYOUAIJD-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.00
Rot. Bonds1

About 2-amino-9-(3-methylphenyl)-1H-purin-6-one

2-amino-9-(3-methylphenyl)-1H-purin-6-one (PubChem CID 135416977) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-amino-9-(3-methylphenyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(3-methylphenyl)-1H-purin-6-one
PubChem CID135416977
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-amino-9-(3-methylphenyl)-1H-purin-6-one
SMILESCc1cccc(-n2cnc3c(=O)[nH]c(N)nc32)c1
InChIInChI=1S/C12H11N5O/c1-7-3-2-4-8(5-7)17-6-14-9-10(17)15-12(13)16-11(9)18/h2-6H,1H3,(H3,13,15,16,18)
InChIKeyFDIHUUUYOUAIJD-UHFFFAOYSA-N
XLogP1.00
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
CID 135539668
2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
CID 135491182
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-(2-bromophenyl)-1H-purin-6-one
CID 135491134
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
9-(4-amino-3-methylphenyl)-1H-purin-6-one
CID 135454051
2-amino-9-(1-methoxyethyl)-1H-purin-6-one
CID 135996340
2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride
CID 136934356
2-amino-9-methyl-1H-purin-6-one;2-amino-1-methylpyrimidin-4-one;ethane
CID 142113883

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(3-methylphenyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(3-methylphenyl)-1H-purin-6-one (CID 135416977) is 2-amino-9-(3-methylphenyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(3-methylphenyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(3-methylphenyl)-1H-purin-6-one is Cc1cccc(-n2cnc3c(=O)[nH]c(N)nc32)c1.
What is the InChIKey of 2-amino-9-(3-methylphenyl)-1H-purin-6-one?
The InChIKey is FDIHUUUYOUAIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-7-3-2-4-8(5-7)17-6-14-9-10(17)15-12(13)16-11(9)18/h2-6H,1H3,(H3,13,15,16,18).
What are the key properties of 2-amino-9-(3-methylphenyl)-1H-purin-6-one?
2-amino-9-(3-methylphenyl)-1H-purin-6-one has a molecular weight of 241.25 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(3-methylphenyl)-1H-purin-6-one is sourced from PubChem (CID 135416977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).