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

C17H20BrN5O3 — CID 2969988

IUPAC7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCO)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C17H20BrN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(16(20-14)19-7-4-8-24)10-11-5-3-6-12(18)9-11/h3,5-6,9,24H,4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyTUBUWVNCMBMSJE-UHFFFAOYSA-N
MW422.28 g/mol
LogP1.04
Rot. Bonds6

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

7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 2969988) has the molecular formula C17H20BrN5O3 and a molecular weight of 422.28 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID2969988
Molecular FormulaC17H20BrN5O3
Molecular Weight422.28 g/mol
Exact Mass421.07
IUPAC Name7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCCO)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C17H20BrN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(16(20-14)19-7-4-8-24)10-11-5-3-6-12(18)9-11/h3,5-6,9,24H,4,7-8,10H2,1-2H3,(H,19,20)
InChIKeyTUBUWVNCMBMSJE-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

8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione
CID 17407784
8-(3-hydroxypropylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4554413
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 2962705
7-[(2-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 22310552
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-propan-2-yloxypropylamino)purine-2,6-dione
CID 3660868
8-(2-hydroxyethylamino)-7-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 166527754
8-(benzylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 4034820
7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylamino)propylamino]purine-2,6-dione
CID 3296384
8-[[(2S)-2-hydroxypropyl]amino]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 7335873

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione (CID 2969988) is 7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(NCCCO)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is TUBUWVNCMBMSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O3/c1-21-14-13(15(25)22(2)17(21)26)23(16(20-14)19-7-4-8-24)10-11-5-3-6-12(18)9-11/h3,5-6,9,24H,4,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
7-[(3-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-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 2969988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).