1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione

C27H24N4O4 — CID 46061582

IUPAC1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1cccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2cccc(OC)c2)c1
InChIInChI=1S/C27H24N4O4/c1-34-22-12-6-10-20(14-22)16-29-18-28-25-24(29)26(32)30(17-19-8-4-3-5-9-19)27(33)31(25)21-11-7-13-23(15-21)35-2/h3-15,18H,16-17H2,1-2H3
InChIKeyCNOATAHEPMQADZ-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.46
Rot. Bonds7

About 1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione

1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione (PubChem CID 46061582) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
PubChem CID46061582
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
SMILESCOc1cccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2cccc(OC)c2)c1
InChIInChI=1S/C27H24N4O4/c1-34-22-12-6-10-20(14-22)16-29-18-28-25-24(29)26(32)30(17-19-8-4-3-5-9-19)27(33)31(25)21-11-7-13-23(15-21)35-2/h3-15,18H,16-17H2,1-2H3
InChIKeyCNOATAHEPMQADZ-UHFFFAOYSA-N
XLogP3.46
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-ethyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione
CID 42853191
3-(3-methoxyphenyl)-7-[(3-methylphenyl)methyl]-1-(2-methylpropyl)purine-2,6-dione
CID 46047704
7-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylpurine-2,6-dione
CID 42862989
1-benzyl-7-[(3-fluorophenyl)methyl]-3-phenylpurine-2,6-dione
CID 46061280
1-ethyl-3-(3-methoxyphenyl)-7-[(3-nitrophenyl)methyl]purine-2,6-dione
CID 46047678
3-(3-fluorophenyl)-7-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)purine-2,6-dione
CID 42853009
7-[(3-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047663
1-ethyl-3-(3-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
CID 46060766
7-[(4-tert-butylphenyl)methyl]-1-(cyclopropylmethyl)-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061214
7-[(2-chlorophenyl)methyl]-1-ethyl-3-(3-methoxyphenyl)purine-2,6-dione
CID 46061586
1-benzyl-7-ethyl-3-(3-methylphenyl)purine-2,6-dione
CID 42862781
1-benzyl-3-(4-chlorophenyl)-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 42862810

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione (CID 46061582) is 1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione is COc1cccc(Cn2cnc3c2c(=O)n(Cc2ccccc2)c(=O)n3-c2cccc(OC)c2)c1.
What is the InChIKey of 1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is CNOATAHEPMQADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-34-22-12-6-10-20(14-22)16-29-18-28-25-24(29)26(32)30(17-19-8-4-3-5-9-19)27(33)31(25)21-11-7-13-23(15-21)35-2/h3-15,18H,16-17H2,1-2H3.
What are the key properties of 1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione?
1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 468.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxyphenyl)-7-[(3-methoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 46061582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).