7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione

C27H24N4O4 — CID 1288387

IUPAC7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione
SMILESCOc1cccc(Cn2c(Oc3ccc(-c4ccccc4)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C27H24N4O4/c1-29-24-23(25(32)30(2)27(29)33)31(17-18-8-7-11-22(16-18)34-3)26(28-24)35-21-14-12-20(13-15-21)19-9-5-4-6-10-19/h4-16H,17H2,1-3H3
InChIKeyQLWLHZLKHCCJBW-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.95
Rot. Bonds6

About 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione

7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione (PubChem CID 1288387) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione
PubChem CID1288387
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione
SMILESCOc1cccc(Cn2c(Oc3ccc(-c4ccccc4)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C27H24N4O4/c1-29-24-23(25(32)30(2)27(29)33)31(17-18-8-7-11-22(16-18)34-3)26(28-24)35-21-14-12-20(13-15-21)19-9-5-4-6-10-19/h4-16H,17H2,1-3H3
InChIKeyQLWLHZLKHCCJBW-UHFFFAOYSA-N
XLogP3.95
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione?
The IUPAC name of 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione (CID 1288387) is 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione.
What is the SMILES notation for 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione?
The canonical SMILES for 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione is COc1cccc(Cn2c(Oc3ccc(-c4ccccc4)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione?
The InChIKey is QLWLHZLKHCCJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-29-24-23(25(32)30(2)27(29)33)31(17-18-8-7-11-22(16-18)34-3)26(28-24)35-21-14-12-20(13-15-21)19-9-5-4-6-10-19/h4-16H,17H2,1-3H3.
What are the key properties of 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione?
7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione has a molecular weight of 468.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-phenylphenoxy)purine-2,6-dione is sourced from PubChem (CID 1288387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).