6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione

C23H28N6O5 — CID 16626567

IUPAC6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(OC)c(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C23H28N6O5/c1-15-14-28-19-20(24-22(28)29(15)17-13-16(32-3)5-6-18(17)33-4)25(2)23(31)27(21(19)30)8-7-26-9-11-34-12-10-26/h5-6,13-14H,7-12H2,1-4H3
InChIKeyOXPLUDCTSDQTTK-UHFFFAOYSA-N
MW468.51 g/mol
LogP0.80
Rot. Bonds6

About 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione

6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 16626567) has the molecular formula C23H28N6O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID16626567
Molecular FormulaC23H28N6O5
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(OC)c(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C23H28N6O5/c1-15-14-28-19-20(24-22(28)29(15)17-13-16(32-3)5-6-18(17)33-4)25(2)23(31)27(21(19)30)8-7-26-9-11-34-12-10-26/h5-6,13-14H,7-12H2,1-4H3
InChIKeyOXPLUDCTSDQTTK-UHFFFAOYSA-N
XLogP0.80
TPSA97.16 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione (CID 16626567) is 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione is COc1ccc(OC)c(-n2c(C)cn3c4c(=O)n(CCN5CCOCC5)c(=O)n(C)c4nc23)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is OXPLUDCTSDQTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O5/c1-15-14-28-19-20(24-22(28)29(15)17-13-16(32-3)5-6-18(17)33-4)25(2)23(31)27(21(19)30)8-7-26-9-11-34-12-10-26/h5-6,13-14H,7-12H2,1-4H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione?
6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 468.51 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16626567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).