1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione

C20H18BrN5O3 — CID 659286

IUPAC1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione
SMILESCn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIInChI=1S/C20H18BrN5O3/c1-24-16-17(23-19(24)29-12-14-4-3-9-22-10-14)25(2)20(28)26(18(16)27)11-13-5-7-15(21)8-6-13/h3-10H,11-12H2,1-2H3
InChIKeyACCPUSAOYYQAIQ-UHFFFAOYSA-N
MW456.30 g/mol
LogP2.22
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione

1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione (PubChem CID 659286) has the molecular formula C20H18BrN5O3 and a molecular weight of 456.30 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione
PubChem CID659286
Molecular FormulaC20H18BrN5O3
Molecular Weight456.30 g/mol
Exact Mass455.06
IUPAC Name1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione
SMILESCn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C
InChIInChI=1S/C20H18BrN5O3/c1-24-16-17(23-19(24)29-12-14-4-3-9-22-10-14)25(2)20(28)26(18(16)27)11-13-5-7-15(21)8-6-13/h3-10H,11-12H2,1-2H3
InChIKeyACCPUSAOYYQAIQ-UHFFFAOYSA-N
XLogP2.22
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione (CID 659286) is 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione is Cn1c(OCc2cccnc2)nc2c1c(=O)n(Cc1ccc(Br)cc1)c(=O)n2C.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione?
The InChIKey is ACCPUSAOYYQAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O3/c1-24-16-17(23-19(24)29-12-14-4-3-9-22-10-14)25(2)20(28)26(18(16)27)11-13-5-7-15(21)8-6-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione?
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione has a molecular weight of 456.30 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(pyridin-3-ylmethoxy)purine-2,6-dione is sourced from PubChem (CID 659286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).