2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride

C13H13BrClN5O — CID 136934356

IUPAC2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride
SMILESCc1cc(Cn2cnc3c(=O)[nH]c(N)nc32)ccc1Br.Cl
InChIInChI=1S/C13H12BrN5O.ClH/c1-7-4-8(2-3-9(7)14)5-19-6-16-10-11(19)17-13(15)18-12(10)20;/h2-4,6H,5H2,1H3,(H3,15,17,18,20);1H
InChIKeyFXXSANGXQPXPCL-UHFFFAOYSA-N
MW370.64 g/mol
LogP2.24
Rot. Bonds2

About 2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride

2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride (PubChem CID 136934356) has the molecular formula C13H13BrClN5O and a molecular weight of 370.64 g/mol. Its IUPAC name is 2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride.

Molecular Properties

Compound Name2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride
PubChem CID136934356
Molecular FormulaC13H13BrClN5O
Molecular Weight370.64 g/mol
Exact Mass369.00
IUPAC Name2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride
SMILESCc1cc(Cn2cnc3c(=O)[nH]c(N)nc32)ccc1Br.Cl
InChIInChI=1S/C13H12BrN5O.ClH/c1-7-4-8(2-3-9(7)14)5-19-6-16-10-11(19)17-13(15)18-12(10)20;/h2-4,6H,5H2,1H3,(H3,15,17,18,20);1H
InChIKeyFXXSANGXQPXPCL-UHFFFAOYSA-N
XLogP2.24
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.64
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-9-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]-1H-purin-6-one;hydrochloride
CID 136934341
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-(3,3-dibromopropyl)-1H-purin-6-one
CID 175411910
[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenoxy]methyl-hydroxyphosphinate
CID 135778775
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid
CID 167651504
2-amino-9-(2-hydroxyethyl)-1H-purin-6-one;ethane;methanol
CID 153365638
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
[2-[3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]-1,1,2-trifluoroethyl]phosphonic acid
CID 135528772
2-amino-9-(2-bromophenyl)-1H-purin-6-one
CID 135491134
2-amino-9-octyl-1H-purin-6-one
CID 135415590
[1-(2-amino-6-oxo-1H-purin-9-yl)propan-2-ylamino]methyl-trihydroxyazanium
CID 137082230

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride?
The IUPAC name of 2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride (CID 136934356) is 2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride.
What is the SMILES notation for 2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride?
The canonical SMILES for 2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride is Cc1cc(Cn2cnc3c(=O)[nH]c(N)nc32)ccc1Br.Cl.
What is the InChIKey of 2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride?
The InChIKey is FXXSANGXQPXPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O.ClH/c1-7-4-8(2-3-9(7)14)5-19-6-16-10-11(19)17-13(15)18-12(10)20;/h2-4,6H,5H2,1H3,(H3,15,17,18,20);1H.
What are the key properties of 2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride?
2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride has a molecular weight of 370.64 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4-bromo-3-methylphenyl)methyl]-1H-purin-6-one;hydrochloride is sourced from PubChem (CID 136934356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).