8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione

C27H32N4O4 — CID 135847573

IUPAC8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione
SMILESCCCCc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3-c2ccc(OC)cc2)cc(CCCC)c1O
InChIInChI=1S/C27H32N4O4/c1-5-7-9-17-15-19(16-18(23(17)32)10-8-6-2)24-28-22-25(29-24)31(27(34)30(3)26(22)33)20-11-13-21(35-4)14-12-20/h11-16,32H,5-10H2,1-4H3,(H,28,29)
InChIKeySBJWSBSZCILWOS-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.48
Rot. Bonds9

About 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione

8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione (PubChem CID 135847573) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione
PubChem CID135847573
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione
SMILESCCCCc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3-c2ccc(OC)cc2)cc(CCCC)c1O
InChIInChI=1S/C27H32N4O4/c1-5-7-9-17-15-19(16-18(23(17)32)10-8-6-2)24-28-22-25(29-24)31(27(34)30(3)26(22)33)20-11-13-21(35-4)14-12-20/h11-16,32H,5-10H2,1-4H3,(H,28,29)
InChIKeySBJWSBSZCILWOS-UHFFFAOYSA-N
XLogP4.48
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione with MolForge

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Related Compounds

8-(3,5-dibutyl-4-hydroxyphenyl)-1-methyl-3-(4-methylphenyl)-7H-purine-2,6-dione
CID 135847576
8-(3,4-dihydroxyphenyl)-1-methyl-3-phenyl-7H-purine-2,6-dione
CID 135847569
8-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 139621134
8-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 158817113
6-butyl-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 46354940
8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 42631506
4-hydroxy-3-(4-methoxyphenyl)-5-(2-methylsulfanylethyl)-1H-imidazol-2-one
CID 54324951
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 1259059
8-[1-(4-hydroxyphenyl)triazol-4-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 67959576
3-(4-methoxyphenyl)-8-methyl-1H-quinazoline-2,4-dione
CID 117261977
2-[4-(1,3-dimethyl-6-oxo-2-sulfanylidene-7H-purin-8-yl)phenoxy]acetic acid
CID 91174450
2-butyl-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline
CID 102458937

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione (CID 135847573) is 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione is CCCCc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3-c2ccc(OC)cc2)cc(CCCC)c1O.
What is the InChIKey of 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione?
The InChIKey is SBJWSBSZCILWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-5-7-9-17-15-19(16-18(23(17)32)10-8-6-2)24-28-22-25(29-24)31(27(34)30(3)26(22)33)20-11-13-21(35-4)14-12-20/h11-16,32H,5-10H2,1-4H3,(H,28,29).
What are the key properties of 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione?
8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione has a molecular weight of 476.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dibutyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 135847573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).