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

C22H22BrN5O2 — CID 1288345

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C22H22BrN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-9-6-10-17(23)13-16)21(25-19)24-12-11-15-7-4-3-5-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,24,25)
InChIKeyGCABVBUOAZXUSJ-UHFFFAOYSA-N
MW468.36 g/mol
LogP2.90
Rot. Bonds6

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

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione (PubChem CID 1288345) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
PubChem CID1288345
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIInChI=1S/C22H22BrN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-9-6-10-17(23)13-16)21(25-19)24-12-11-15-7-4-3-5-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,24,25)
InChIKeyGCABVBUOAZXUSJ-UHFFFAOYSA-N
XLogP2.90
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-(2-phenylethylamino)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione (CID 1288345) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione is Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
The InChIKey is GCABVBUOAZXUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-26-19-18(20(29)27(2)22(26)30)28(14-16-9-6-10-17(23)13-16)21(25-19)24-12-11-15-7-4-3-5-8-15/h3-10,13H,11-12,14H2,1-2H3,(H,24,25).
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethylamino)purine-2,6-dione has a molecular weight of 468.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 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-(2-phenylethylamino)purine-2,6-dione is sourced from PubChem (CID 1288345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).