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

C21H19BrN4O3 — CID 4553171

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C21H19BrN4O3/c1-13-6-4-9-16(10-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-7-5-8-15(22)11-14/h4-11H,12H2,1-3H3
InChIKeyHNDAPNVILNYFSZ-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.35
Rot. Bonds4

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

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione (PubChem CID 4553171) has the molecular formula C21H19BrN4O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
PubChem CID4553171
Molecular FormulaC21H19BrN4O3
Molecular Weight455.31 g/mol
Exact Mass454.06
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
SMILESCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C21H19BrN4O3/c1-13-6-4-9-16(10-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-7-5-8-15(22)11-14/h4-11H,12H2,1-3H3
InChIKeyHNDAPNVILNYFSZ-UHFFFAOYSA-N
XLogP3.35
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.35
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-methylphenoxy)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione (CID 4553171) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione is Cc1cccc(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-methylphenoxy)purine-2,6-dione?
The InChIKey is HNDAPNVILNYFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3/c1-13-6-4-9-16(10-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-7-5-8-15(22)11-14/h4-11H,12H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione has a molecular weight of 455.31 g/mol, XLogP of 3.35, 4 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-methylphenoxy)purine-2,6-dione is sourced from PubChem (CID 4553171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).