7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione

C17H20BrN5O3 — CID 22310552

IUPAC7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCO)n2Cc2ccccc2Br)n(C)c1=O
InChIInChI=1S/C17H20BrN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(16(20-14)19-8-5-9-24)10-11-6-3-4-7-12(11)18/h3-4,6-7,24H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyPMNGFDDVDOQESK-UHFFFAOYSA-N
MW422.28 g/mol
LogP1.04
Rot. Bonds6

About 7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione

7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 22310552) has the molecular formula C17H20BrN5O3 and a molecular weight of 422.28 g/mol. Its IUPAC name is 7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID22310552
Molecular FormulaC17H20BrN5O3
Molecular Weight422.28 g/mol
Exact Mass421.07
IUPAC Name7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCO)n2Cc2ccccc2Br)n(C)c1=O
InChIInChI=1S/C17H20BrN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(16(20-14)19-8-5-9-24)10-11-6-3-4-7-12(11)18/h3-4,6-7,24H,5,8-10H2,1-2H3,(H,19,20)
InChIKeyPMNGFDDVDOQESK-UHFFFAOYSA-N
XLogP1.04
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 7025426
7-[(2,4-difluorophenyl)methyl]-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
CID 166527765
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
7-[(2,5-dichlorophenyl)methyl]-1,3-dimethyl-8-(4-phenylbutylamino)purine-2,6-dione
CID 71029597
1,3-dimethyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 937090
8-(butylamino)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3657906
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(pentylamino)purine-2,6-dione
CID 3747505
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877

Frequently Asked Questions

What is the IUPAC name of 7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione (CID 22310552) is 7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCCO)n2Cc2ccccc2Br)n(C)c1=O.
What is the InChIKey of 7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is PMNGFDDVDOQESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(16(20-14)19-8-5-9-24)10-11-6-3-4-7-12(11)18/h3-4,6-7,24H,5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 422.28 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 22310552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).