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

C22H26N6O4 — CID 4891036

IUPAC6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C22H26N6O4/c1-15-14-27-18-19(23-21(27)28(15)16-4-6-17(31-3)7-5-16)24(2)22(30)26(20(18)29)9-8-25-10-12-32-13-11-25/h4-7,14H,8-13H2,1-3H3
InChIKeySJEWKSHGEIGLEZ-UHFFFAOYSA-N
MW438.49 g/mol
LogP0.79
Rot. Bonds5

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

6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 4891036) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID4891036
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C22H26N6O4/c1-15-14-27-18-19(23-21(27)28(15)16-4-6-17(31-3)7-5-16)24(2)22(30)26(20(18)29)9-8-25-10-12-32-13-11-25/h4-7,14H,8-13H2,1-3H3
InChIKeySJEWKSHGEIGLEZ-UHFFFAOYSA-N
XLogP0.79
TPSA87.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione (CID 4891036) is 6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione is COc1ccc(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is SJEWKSHGEIGLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-15-14-27-18-19(23-21(27)28(15)16-4-6-17(31-3)7-5-16)24(2)22(30)26(20(18)29)9-8-25-10-12-32-13-11-25/h4-7,14H,8-13H2,1-3H3.
What are the key properties of 6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?
6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 438.49 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4891036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).