1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione

C27H22Cl2N4O4 — CID 4538499

IUPAC1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
SMILESCOc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H22Cl2N4O4/c1-31-24-23(25(34)33(27(31)35)16-18-5-9-20(29)10-6-18)32(15-17-3-7-19(28)8-4-17)26(30-24)37-22-13-11-21(36-2)12-14-22/h3-14H,15-16H2,1-2H3
InChIKeyAFISSPJGNJUNPX-UHFFFAOYSA-N
MW537.40 g/mol
LogP5.10
Rot. Bonds7

About 1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione

1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione (PubChem CID 4538499) has the molecular formula C27H22Cl2N4O4 and a molecular weight of 537.40 g/mol. Its IUPAC name is 1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
PubChem CID4538499
Molecular FormulaC27H22Cl2N4O4
Molecular Weight537.40 g/mol
Exact Mass536.10
IUPAC Name1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione
SMILESCOc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H22Cl2N4O4/c1-31-24-23(25(34)33(27(31)35)16-18-5-9-20(29)10-6-18)32(15-17-3-7-19(28)8-4-17)26(30-24)37-22-13-11-21(36-2)12-14-22/h3-14H,15-16H2,1-2H3
InChIKeyAFISSPJGNJUNPX-UHFFFAOYSA-N
XLogP5.10
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 3289937
8-(4-chlorophenoxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 5300054
1-[(4-chlorophenyl)methyl]-3,7-dimethyl-8-phenoxypurine-2,6-dione
CID 1302970
7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 90402542
1-[(4-chlorophenyl)methyl]-8-[(4-methoxyphenyl)methylamino]-3,7-dimethylpurine-2,6-dione
CID 662386
7-[(4-chlorophenyl)methyl]-1-[2-(1-methoxycyclopropyl)ethyl]-3-methyl-8-[(6-methyl-3-pyridinyl)oxy]purine-2,6-dione
CID 123944346
7-[(2-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethylpurine-2,6-dione
CID 1271697
7-[(4-methoxyphenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione
CID 4314327
1-[(4-bromophenyl)methyl]-3,7-dimethyl-8-(4-methylphenoxy)purine-2,6-dione
CID 3849985
7-[(5-chloro-2-pyridinyl)methyl]-8-(4-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90402795
7-[(4-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 90405002
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-(4-propan-2-ylphenoxy)purine-2,6-dione
CID 90402757

Frequently Asked Questions

What is the IUPAC name of 1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione?
The IUPAC name of 1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione (CID 4538499) is 1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione.
What is the SMILES notation for 1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione?
The canonical SMILES for 1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione is COc1ccc(Oc2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione?
The InChIKey is AFISSPJGNJUNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O4/c1-31-24-23(25(34)33(27(31)35)16-18-5-9-20(29)10-6-18)32(15-17-3-7-19(28)8-4-17)26(30-24)37-22-13-11-21(36-2)12-14-22/h3-14H,15-16H2,1-2H3.
What are the key properties of 1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione?
1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione has a molecular weight of 537.40 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis[(4-chlorophenyl)methyl]-8-(4-methoxyphenoxy)-3-methylpurine-2,6-dione is sourced from PubChem (CID 4538499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).