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

C21H23N5O5 — CID 16615407

IUPAC6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(OC)c(-n2c(C)cn3c4c(=O)n(C(C)C(C)=O)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C21H23N5O5/c1-11-10-24-17-18(23(4)21(29)26(19(17)28)12(2)13(3)27)22-20(24)25(11)15-9-14(30-5)7-8-16(15)31-6/h7-10,12H,1-6H3
InChIKeyYOZMZKIKXZESQH-UHFFFAOYSA-N
MW425.45 g/mol
LogP1.61
Rot. Bonds5

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

6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 16615407) has the molecular formula C21H23N5O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
PubChem CID16615407
Molecular FormulaC21H23N5O5
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(OC)c(-n2c(C)cn3c4c(=O)n(C(C)C(C)=O)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C21H23N5O5/c1-11-10-24-17-18(23(4)21(29)26(19(17)28)12(2)13(3)27)22-20(24)25(11)15-9-14(30-5)7-8-16(15)31-6/h7-10,12H,1-6H3
InChIKeyYOZMZKIKXZESQH-UHFFFAOYSA-N
XLogP1.61
TPSA101.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione (CID 16615407) is 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione is COc1ccc(OC)c(-n2c(C)cn3c4c(=O)n(C(C)C(C)=O)c(=O)n(C)c4nc23)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is YOZMZKIKXZESQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5/c1-11-10-24-17-18(23(4)21(29)26(19(17)28)12(2)13(3)27)22-20(24)25(11)15-9-14(30-5)7-8-16(15)31-6/h7-10,12H,1-6H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 425.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-4,7-dimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16615407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).