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

C23H23BrN4O3 — CID 90403942

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione
SMILESCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C23H23BrN4O3/c1-4-7-15-8-6-11-18(13-15)31-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)14-16-9-5-10-17(24)12-16/h5-6,8-13H,4,7,14H2,1-3H3
InChIKeyOECXLNHGTQVHTO-UHFFFAOYSA-N
MW483.37 g/mol
LogP3.99
Rot. Bonds6

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

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione (PubChem CID 90403942) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione
PubChem CID90403942
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione
SMILESCCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C23H23BrN4O3/c1-4-7-15-8-6-11-18(13-15)31-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)14-16-9-5-10-17(24)12-16/h5-6,8-13H,4,7,14H2,1-3H3
InChIKeyOECXLNHGTQVHTO-UHFFFAOYSA-N
XLogP3.99
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione (CID 90403942) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione is CCCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione?
The InChIKey is OECXLNHGTQVHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3/c1-4-7-15-8-6-11-18(13-15)31-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)14-16-9-5-10-17(24)12-16/h5-6,8-13H,4,7,14H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione has a molecular weight of 483.37 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione is sourced from PubChem (CID 90403942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).