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

C17H20BrN5O3 — CID 654291

IUPAC7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C17H20BrN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)9-11-5-4-6-12(18)7-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)
InChIKeyZWNKVCOXSKCCIQ-UHFFFAOYSA-N
MW422.28 g/mol
LogP1.04
Rot. Bonds5

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

7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione (PubChem CID 654291) has the molecular formula C17H20BrN5O3 and a molecular weight of 422.28 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
PubChem CID654291
Molecular FormulaC17H20BrN5O3
Molecular Weight422.28 g/mol
Exact Mass421.07
IUPAC Name7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
SMILESCC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C17H20BrN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)9-11-5-4-6-12(18)7-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20)
InChIKeyZWNKVCOXSKCCIQ-UHFFFAOYSA-N
XLogP1.04
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione (CID 654291) is 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione is CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZWNKVCOXSKCCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O3/c1-10(24)8-19-16-20-14-13(15(25)22(3)17(26)21(14)2)23(16)9-11-5-4-6-12(18)7-11/h4-7,10,24H,8-9H2,1-3H3,(H,19,20).
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione has a molecular weight of 422.28 g/mol, XLogP of 1.04, 5 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-(2-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 654291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).