6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C21H19N5O3 — CID 16762582

IUPAC6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-n2c(-c3ccco3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1C
InChIInChI=1S/C21H19N5O3/c1-12-7-8-14(10-13(12)2)26-15(16-6-5-9-29-16)11-25-17-18(22-20(25)26)23(3)21(28)24(4)19(17)27/h5-11H,1-4H3
InChIKeyCZLYVPQFQGUHTO-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.55
Rot. Bonds2

About 6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16762582) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16762582
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-n2c(-c3ccco3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1C
InChIInChI=1S/C21H19N5O3/c1-12-7-8-14(10-13(12)2)26-15(16-6-5-9-29-16)11-25-17-18(22-20(25)26)23(3)21(28)24(4)19(17)27/h5-11H,1-4H3
InChIKeyCZLYVPQFQGUHTO-UHFFFAOYSA-N
XLogP2.55
TPSA79.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16762582) is 6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1ccc(-n2c(-c3ccco3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is CZLYVPQFQGUHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-12-7-8-14(10-13(12)2)26-15(16-6-5-9-29-16)11-25-17-18(22-20(25)26)23(3)21(28)24(4)19(17)27/h5-11H,1-4H3.
What are the key properties of 6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 389.42 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16762582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).