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

C21H19N5O3 — CID 4885766

IUPAC2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C21H19N5O3/c1-14-11-25-17-18(22-20(25)24(14)13-16-9-6-10-29-16)23(2)21(28)26(19(17)27)12-15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3
InChIKeyUIMDPTYAUILUFC-UHFFFAOYSA-N
MW389.42 g/mol
LogP2.15
Rot. Bonds4

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

2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4885766) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4885766
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1
InChIInChI=1S/C21H19N5O3/c1-14-11-25-17-18(22-20(25)24(14)13-16-9-6-10-29-16)23(2)21(28)26(19(17)27)12-15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3
InChIKeyUIMDPTYAUILUFC-UHFFFAOYSA-N
XLogP2.15
TPSA79.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 4885766) is 2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1Cc1ccco1.
What is the InChIKey of 2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UIMDPTYAUILUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-14-11-25-17-18(22-20(25)24(14)13-16-9-6-10-29-16)23(2)21(28)26(19(17)27)12-15-7-4-3-5-8-15/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 389.42 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(furan-2-ylmethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4885766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).