6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione

C21H23N5O4 — CID 3162958

IUPAC6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-n2c(C)c(C)n3c4c(=O)n(C(C)C(C)=O)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C21H23N5O4/c1-11-12(2)25-17-18(23(5)21(29)26(19(17)28)13(3)14(4)27)22-20(25)24(11)15-8-7-9-16(10-15)30-6/h7-10,13H,1-6H3
InChIKeyWETBZDAPXOPVQR-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.91
Rot. Bonds4

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

6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 3162958) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
PubChem CID3162958
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-n2c(C)c(C)n3c4c(=O)n(C(C)C(C)=O)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C21H23N5O4/c1-11-12(2)25-17-18(23(5)21(29)26(19(17)28)13(3)14(4)27)22-20(25)24(11)15-8-7-9-16(10-15)30-6/h7-10,13H,1-6H3
InChIKeyWETBZDAPXOPVQR-UHFFFAOYSA-N
XLogP1.91
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione (CID 3162958) is 6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione is COc1cccc(-n2c(C)c(C)n3c4c(=O)n(C(C)C(C)=O)c(=O)n(C)c4nc23)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is WETBZDAPXOPVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c1-11-12(2)25-17-18(23(5)21(29)26(19(17)28)13(3)14(4)27)22-20(25)24(11)15-8-7-9-16(10-15)30-6/h7-10,13H,1-6H3.
What are the key properties of 6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?
6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 409.45 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3162958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).