8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one

C16H14Br2N4O — CID 70140302

IUPAC8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one
SMILESCn1cnc2c(nc(Br)n2C2CCCc3cccc(Br)c32)c1=O
InChIInChI=1S/C16H14Br2N4O/c1-21-8-19-14-13(15(21)23)20-16(18)22(14)11-7-3-5-9-4-2-6-10(17)12(9)11/h2,4,6,8,11H,3,5,7H2,1H3
InChIKeyDHFXHGJVNXYWNY-UHFFFAOYSA-N
MW438.12 g/mol
LogP3.58
Rot. Bonds1

About 8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one

8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one (PubChem CID 70140302) has the molecular formula C16H14Br2N4O and a molecular weight of 438.12 g/mol. Its IUPAC name is 8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one.

Molecular Properties

Compound Name8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one
PubChem CID70140302
Molecular FormulaC16H14Br2N4O
Molecular Weight438.12 g/mol
Exact Mass435.95
IUPAC Name8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one
SMILESCn1cnc2c(nc(Br)n2C2CCCc3cccc(Br)c32)c1=O
InChIInChI=1S/C16H14Br2N4O/c1-21-8-19-14-13(15(21)23)20-16(18)22(14)11-7-3-5-9-4-2-6-10(17)12(9)11/h2,4,6,8,11H,3,5,7H2,1H3
InChIKeyDHFXHGJVNXYWNY-UHFFFAOYSA-N
XLogP3.58
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.12
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one?
The IUPAC name of 8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one (CID 70140302) is 8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one.
What is the SMILES notation for 8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one?
The canonical SMILES for 8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one is Cn1cnc2c(nc(Br)n2C2CCCc3cccc(Br)c32)c1=O.
What is the InChIKey of 8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one?
The InChIKey is DHFXHGJVNXYWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N4O/c1-21-8-19-14-13(15(21)23)20-16(18)22(14)11-7-3-5-9-4-2-6-10(17)12(9)11/h2,4,6,8,11H,3,5,7H2,1H3.
What are the key properties of 8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one?
8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one has a molecular weight of 438.12 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-(8-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-1-methylpurin-6-one is sourced from PubChem (CID 70140302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).