7-benzyl-1,3-dipropylpurine-2,6-dione

C18H22N4O2 — CID 11537163

IUPAC7-benzyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(ncn2Cc2ccccc2)n(CCC)c1=O
InChIInChI=1S/C18H22N4O2/c1-3-10-21-16-15(17(23)22(11-4-2)18(21)24)20(13-19-16)12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyVUCFOFXDFGNTRU-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.23
Rot. Bonds6

About 7-benzyl-1,3-dipropylpurine-2,6-dione

7-benzyl-1,3-dipropylpurine-2,6-dione (PubChem CID 11537163) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 7-benzyl-1,3-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-1,3-dipropylpurine-2,6-dione
PubChem CID11537163
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name7-benzyl-1,3-dipropylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(ncn2Cc2ccccc2)n(CCC)c1=O
InChIInChI=1S/C18H22N4O2/c1-3-10-21-16-15(17(23)22(11-4-2)18(21)24)20(13-19-16)12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3
InChIKeyVUCFOFXDFGNTRU-UHFFFAOYSA-N
XLogP2.23
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1,3-dipropylpurine-2,6-dione?
The IUPAC name of 7-benzyl-1,3-dipropylpurine-2,6-dione (CID 11537163) is 7-benzyl-1,3-dipropylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-1,3-dipropylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-1,3-dipropylpurine-2,6-dione is CCCn1c(=O)c2c(ncn2Cc2ccccc2)n(CCC)c1=O.
What is the InChIKey of 7-benzyl-1,3-dipropylpurine-2,6-dione?
The InChIKey is VUCFOFXDFGNTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-10-21-16-15(17(23)22(11-4-2)18(21)24)20(13-19-16)12-14-8-6-5-7-9-14/h5-9,13H,3-4,10-12H2,1-2H3.
What are the key properties of 7-benzyl-1,3-dipropylpurine-2,6-dione?
7-benzyl-1,3-dipropylpurine-2,6-dione has a molecular weight of 326.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1,3-dipropylpurine-2,6-dione is sourced from PubChem (CID 11537163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).