8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione

C25H21BrN4O4 — CID 102110567

IUPAC8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3nc4ccc(Br)cn4c3n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C25H21BrN4O4/c1-33-19-8-3-16(4-9-19)13-29-23-22(27-21-12-7-18(26)15-28(21)23)24(31)30(25(29)32)14-17-5-10-20(34-2)11-6-17/h3-12,15H,13-14H2,1-2H3
InChIKeyBYLNUTSJVWKOCV-UHFFFAOYSA-N
MW521.37 g/mol
LogP3.69
Rot. Bonds6

About 8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione

8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione (PubChem CID 102110567) has the molecular formula C25H21BrN4O4 and a molecular weight of 521.37 g/mol. Its IUPAC name is 8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione.

Molecular Properties

Compound Name8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione
PubChem CID102110567
Molecular FormulaC25H21BrN4O4
Molecular Weight521.37 g/mol
Exact Mass520.07
IUPAC Name8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3nc4ccc(Br)cn4c3n(Cc3ccc(OC)cc3)c2=O)cc1
InChIInChI=1S/C25H21BrN4O4/c1-33-19-8-3-16(4-9-19)13-29-23-22(27-21-12-7-18(26)15-28(21)23)24(31)30(25(29)32)14-17-5-10-20(34-2)11-6-17/h3-12,15H,13-14H2,1-2H3
InChIKeyBYLNUTSJVWKOCV-UHFFFAOYSA-N
XLogP3.69
TPSA79.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione?
The IUPAC name of 8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione (CID 102110567) is 8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione.
What is the SMILES notation for 8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione?
The canonical SMILES for 8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione is COc1ccc(Cn2c(=O)c3nc4ccc(Br)cn4c3n(Cc3ccc(OC)cc3)c2=O)cc1.
What is the InChIKey of 8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione?
The InChIKey is BYLNUTSJVWKOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O4/c1-33-19-8-3-16(4-9-19)13-29-23-22(27-21-12-7-18(26)15-28(21)23)24(31)30(25(29)32)14-17-5-10-20(34-2)11-6-17/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione?
8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione has a molecular weight of 521.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3-bis[(4-methoxyphenyl)methyl]purino[9,8-a]pyridine-2,4-dione is sourced from PubChem (CID 102110567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).