6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C21H26N6O4 — CID 4891294

IUPAC6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1
InChIInChI=1S/C21H26N6O4/c1-23-18-17(19(28)27(21(23)29)7-6-24-10-12-31-13-11-24)26-9-8-25(20(26)22-18)15-4-3-5-16(14-15)30-2/h3-5,14H,6-13H2,1-2H3
InChIKeyXMWORJQSIXTPJU-UHFFFAOYSA-N
MW426.48 g/mol
LogP0.39
Rot. Bonds5

About 6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 4891294) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID4891294
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1
InChIInChI=1S/C21H26N6O4/c1-23-18-17(19(28)27(21(23)29)7-6-24-10-12-31-13-11-24)26-9-8-25(20(26)22-18)15-4-3-5-16(14-15)30-2/h3-5,14H,6-13H2,1-2H3
InChIKeyXMWORJQSIXTPJU-UHFFFAOYSA-N
XLogP0.39
TPSA86.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 4891294) is 6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is COc1cccc(N2CCn3c2nc2c3c(=O)n(CCN3CCOCC3)c(=O)n2C)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XMWORJQSIXTPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-23-18-17(19(28)27(21(23)29)7-6-24-10-12-31-13-11-24)26-9-8-25(20(26)22-18)15-4-3-5-16(14-15)30-2/h3-5,14H,6-13H2,1-2H3.
What are the key properties of 6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 426.48 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-4-methyl-2-(2-morpholin-4-ylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4891294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).