7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione

C24H20BrN5O4 — CID 90403783

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione
SMILESCc1coc(-c2cccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1
InChIInChI=1S/C24H20BrN5O4/c1-14-13-33-21(26-14)16-7-5-9-18(11-16)34-23-27-20-19(22(31)29(3)24(32)28(20)2)30(23)12-15-6-4-8-17(25)10-15/h4-11,13H,12H2,1-3H3
InChIKeyHANOETAHTZFXLF-UHFFFAOYSA-N
MW522.36 g/mol
LogP4.00
Rot. Bonds5

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione (PubChem CID 90403783) has the molecular formula C24H20BrN5O4 and a molecular weight of 522.36 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione
PubChem CID90403783
Molecular FormulaC24H20BrN5O4
Molecular Weight522.36 g/mol
Exact Mass521.07
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione
SMILESCc1coc(-c2cccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1
InChIInChI=1S/C24H20BrN5O4/c1-14-13-33-21(26-14)16-7-5-9-18(11-16)34-23-27-20-19(22(31)29(3)24(32)28(20)2)30(23)12-15-6-4-8-17(25)10-15/h4-11,13H,12H2,1-3H3
InChIKeyHANOETAHTZFXLF-UHFFFAOYSA-N
XLogP4.00
TPSA97.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.36
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione (CID 90403783) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione is Cc1coc(-c2cccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione?
The InChIKey is HANOETAHTZFXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O4/c1-14-13-33-21(26-14)16-7-5-9-18(11-16)34-23-27-20-19(22(31)29(3)24(32)28(20)2)30(23)12-15-6-4-8-17(25)10-15/h4-11,13H,12H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione has a molecular weight of 522.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90403783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).