8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C18H15BrN4O2 — CID 23799247

IUPAC8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C18H15BrN4O2/c1-21-15-14(16(24)22(2)18(21)25)23(17(19)20-15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3
InChIKeyRWFUDOZFYOWGFI-UHFFFAOYSA-N
MW399.25 g/mol
LogP2.40
Rot. Bonds2

About 8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 23799247) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is 8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
PubChem CID23799247
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC Name8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Br)n2Cc2cccc3ccccc23)n(C)c1=O
InChIInChI=1S/C18H15BrN4O2/c1-21-15-14(16(24)22(2)18(21)25)23(17(19)20-15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3
InChIKeyRWFUDOZFYOWGFI-UHFFFAOYSA-N
XLogP2.40
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-8-(methylamino)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 937090
8-butylsulfanyl-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3972298
8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 136675965
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-(4-pyridin-2-ylpiperazin-1-yl)purine-2,6-dione
CID 1257961
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione
CID 1081327
8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 121354558
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4113164
8-bromo-7-[(2S)-2-bromopropyl]-1,3-dimethylpurine-2,6-dione
CID 7164468
8-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 121370430
8-bromo-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylphenyl)methyl]purine-2,6-dione
CID 1415595
1,3-dimethyl-8-(naphthalen-1-ylmethylsulfanyl)-7-prop-2-enylpurine-2,6-dione
CID 1081549
7-[(2-bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1276974

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The IUPAC name of 8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 23799247) is 8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The canonical SMILES for 8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(Br)n2Cc2cccc3ccccc23)n(C)c1=O.
What is the InChIKey of 8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
The InChIKey is RWFUDOZFYOWGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c1-21-15-14(16(24)22(2)18(21)25)23(17(19)20-15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3.
What are the key properties of 8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?
8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 399.25 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 23799247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).