2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one

C24H20N4O — CID 162640959

IUPAC2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one
SMILESCC(c1cccc2ccccc12)n1cnc2c(=O)[nH]c(Cc3ccccc3)nc21
InChIInChI=1S/C24H20N4O/c1-16(19-13-7-11-18-10-5-6-12-20(18)19)28-15-25-22-23(28)26-21(27-24(22)29)14-17-8-3-2-4-9-17/h2-13,15-16H,14H2,1H3,(H,26,27,29)
InChIKeyCJQKPYUNZSUCKT-UHFFFAOYSA-N
MW380.45 g/mol
LogP4.47
Rot. Bonds4

About 2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one

2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one (PubChem CID 162640959) has the molecular formula C24H20N4O and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one
PubChem CID162640959
Molecular FormulaC24H20N4O
Molecular Weight380.45 g/mol
Exact Mass380.16
IUPAC Name2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one
SMILESCC(c1cccc2ccccc12)n1cnc2c(=O)[nH]c(Cc3ccccc3)nc21
InChIInChI=1S/C24H20N4O/c1-16(19-13-7-11-18-10-5-6-12-20(18)19)28-15-25-22-23(28)26-21(27-24(22)29)14-17-8-3-2-4-9-17/h2-13,15-16H,14H2,1H3,(H,26,27,29)
InChIKeyCJQKPYUNZSUCKT-UHFFFAOYSA-N
XLogP4.47
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one?
The IUPAC name of 2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one (CID 162640959) is 2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one.
What is the SMILES notation for 2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one?
The canonical SMILES for 2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one is CC(c1cccc2ccccc12)n1cnc2c(=O)[nH]c(Cc3ccccc3)nc21.
What is the InChIKey of 2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one?
The InChIKey is CJQKPYUNZSUCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O/c1-16(19-13-7-11-18-10-5-6-12-20(18)19)28-15-25-22-23(28)26-21(27-24(22)29)14-17-8-3-2-4-9-17/h2-13,15-16H,14H2,1H3,(H,26,27,29).
What are the key properties of 2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one?
2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one has a molecular weight of 380.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-(1-naphthalen-1-ylethyl)-1H-purin-6-one is sourced from PubChem (CID 162640959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).