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

C16H17BrN4O3 — CID 90403562

IUPAC7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CCO)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C16H17BrN4O3/c1-19-14-13(15(23)20(2)16(19)24)21(12(18-14)6-7-22)9-10-4-3-5-11(17)8-10/h3-5,8,22H,6-7,9H2,1-2H3
InChIKeyYZLCQKZMBQONPG-UHFFFAOYSA-N
MW393.24 g/mol
LogP0.78
Rot. Bonds4

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

7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 90403562) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
PubChem CID90403562
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CCO)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C16H17BrN4O3/c1-19-14-13(15(23)20(2)16(19)24)21(12(18-14)6-7-22)9-10-4-3-5-11(17)8-10/h3-5,8,22H,6-7,9H2,1-2H3
InChIKeyYZLCQKZMBQONPG-UHFFFAOYSA-N
XLogP0.78
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
CID 121354531
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
CID 90403599
3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide
CID 121354552
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethenyl)purine-2,6-dione
CID 123218994
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione
CID 90443853
ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739533
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
CID 90403809
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione
CID 17407784

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione (CID 90403562) is 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CCO)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
The InChIKey is YZLCQKZMBQONPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-19-14-13(15(23)20(2)16(19)24)21(12(18-14)6-7-22)9-10-4-3-5-11(17)8-10/h3-5,8,22H,6-7,9H2,1-2H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione?
7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 393.24 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 90403562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).