6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C26H27N5O4 — CID 6618647

IUPAC6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cc(C(C)C)c(O)cc2C)c1
InChIInChI=1S/C26H27N5O4/c1-14(2)18-12-19(15(3)10-21(18)32)31-20(16-8-7-9-17(11-16)35-6)13-30-22-23(27-25(30)31)28(4)26(34)29(5)24(22)33/h7-14,32H,1-6H3
InChIKeyCDQQVVFNTCTORP-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.49
Rot. Bonds4

About 6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 6618647) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID6618647
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cc(C(C)C)c(O)cc2C)c1
InChIInChI=1S/C26H27N5O4/c1-14(2)18-12-19(15(3)10-21(18)32)31-20(16-8-7-9-17(11-16)35-6)13-30-22-23(27-25(30)31)28(4)26(34)29(5)24(22)33/h7-14,32H,1-6H3
InChIKeyCDQQVVFNTCTORP-UHFFFAOYSA-N
XLogP3.49
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 6618647) is 6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is COc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cc(C(C)C)c(O)cc2C)c1.
What is the InChIKey of 6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is CDQQVVFNTCTORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-14(2)18-12-19(15(3)10-21(18)32)31-20(16-8-7-9-17(11-16)35-6)13-30-22-23(27-25(30)31)28(4)26(34)29(5)24(22)33/h7-14,32H,1-6H3.
What are the key properties of 6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 473.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6618647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).