8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione

C21H22N4O3 — CID 11143352

IUPAC8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C21H22N4O3/c1-3-11-24-20(26)18-19(25(21(24)27)14-16-10-7-12-28-16)22-17(23(18)2)13-15-8-5-4-6-9-15/h4-10,12H,3,11,13-14H2,1-2H3
InChIKeyCTVYBDZFLIPCGP-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.54
Rot. Bonds6

About 8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione

8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione (PubChem CID 11143352) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione
PubChem CID11143352
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIInChI=1S/C21H22N4O3/c1-3-11-24-20(26)18-19(25(21(24)27)14-16-10-7-12-28-16)22-17(23(18)2)13-15-8-5-4-6-9-15/h4-10,12H,3,11,13-14H2,1-2H3
InChIKeyCTVYBDZFLIPCGP-UHFFFAOYSA-N
XLogP2.54
TPSA74.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione?
The IUPAC name of 8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione (CID 11143352) is 8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione.
What is the SMILES notation for 8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione?
The canonical SMILES for 8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O.
What is the InChIKey of 8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione?
The InChIKey is CTVYBDZFLIPCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-3-11-24-20(26)18-19(25(21(24)27)14-16-10-7-12-28-16)22-17(23(18)2)13-15-8-5-4-6-9-15/h4-10,12H,3,11,13-14H2,1-2H3.
What are the key properties of 8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione?
8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione has a molecular weight of 378.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione is sourced from PubChem (CID 11143352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).