2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride

C11H11ClN6O — CID 135539668

IUPAC2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
SMILESCl.Nc1cccc(-n2cnc3c(=O)[nH]c(N)nc32)c1
InChIInChI=1S/C11H10N6O.ClH/c12-6-2-1-3-7(4-6)17-5-14-8-9(17)15-11(13)16-10(8)18;/h1-5H,12H2,(H3,13,15,16,18);1H
InChIKeyVPUVRGYLGHGIDQ-UHFFFAOYSA-N
MW278.70 g/mol
LogP0.69
Rot. Bonds1

About 2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride

2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride (PubChem CID 135539668) has the molecular formula C11H11ClN6O and a molecular weight of 278.70 g/mol. Its IUPAC name is 2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride.

Molecular Properties

Compound Name2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
PubChem CID135539668
Molecular FormulaC11H11ClN6O
Molecular Weight278.70 g/mol
Exact Mass278.07
IUPAC Name2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
SMILESCl.Nc1cccc(-n2cnc3c(=O)[nH]c(N)nc32)c1
InChIInChI=1S/C11H10N6O.ClH/c12-6-2-1-3-7(4-6)17-5-14-8-9(17)15-11(13)16-10(8)18;/h1-5H,12H2,(H3,13,15,16,18);1H
InChIKeyVPUVRGYLGHGIDQ-UHFFFAOYSA-N
XLogP0.69
TPSA115.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-(3-methylphenyl)-1H-purin-6-one
CID 135416977
2-amino-9-(3,4-dimethoxyphenyl)-1H-purin-6-one
CID 135491182
N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide
CID 135482506
2-amino-9-(2,4,5-trimethylphenyl)-1H-purin-6-one
CID 135958418
3-[[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]sulfamoyl]benzenesulfonyl fluoride
CID 135491173
2-amino-9-(2-bromophenyl)-1H-purin-6-one
CID 135491134
2-amino-9-(1H-azepin-2-yl)-1H-purin-6-one
CID 174920146
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
4-(3-aminophenyl)-1H-1,2,4-triazol-5-one
CID 24694809
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-prop-2-enoyl-1H-purin-6-one
CID 175161679
3-(4-nitrobenzimidazol-1-yl)aniline
CID 19426006

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride?
The IUPAC name of 2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride (CID 135539668) is 2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride.
What is the SMILES notation for 2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride?
The canonical SMILES for 2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride is Cl.Nc1cccc(-n2cnc3c(=O)[nH]c(N)nc32)c1.
What is the InChIKey of 2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride?
The InChIKey is VPUVRGYLGHGIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6O.ClH/c12-6-2-1-3-7(4-6)17-5-14-8-9(17)15-11(13)16-10(8)18;/h1-5H,12H2,(H3,13,15,16,18);1H.
What are the key properties of 2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride?
2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride has a molecular weight of 278.70 g/mol, XLogP of 0.69, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride is sourced from PubChem (CID 135539668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).