2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one

C20H28N4O — CID 155512334

IUPAC2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one
SMILESCCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIInChI=1S/C20H28N4O/c1-3-5-9-15(4-2)13-24-14-21-18-19(24)22-17(23-20(18)25)12-16-10-7-6-8-11-16/h6-8,10-11,14-15,18-19H,3-5,9,12-13H2,1-2H3,(H,22,23,25)
InChIKeyYEXJHPQKHOVSKT-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.01
Rot. Bonds8

About 2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one

2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one (PubChem CID 155512334) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one
PubChem CID155512334
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one
SMILESCCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIInChI=1S/C20H28N4O/c1-3-5-9-15(4-2)13-24-14-21-18-19(24)22-17(23-20(18)25)12-16-10-7-6-8-11-16/h6-8,10-11,14-15,18-19H,3-5,9,12-13H2,1-2H3,(H,22,23,25)
InChIKeyYEXJHPQKHOVSKT-UHFFFAOYSA-N
XLogP3.01
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one (CID 155512334) is 2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one is CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccccc3)=NC21.
What is the InChIKey of 2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one?
The InChIKey is YEXJHPQKHOVSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-3-5-9-15(4-2)13-24-14-21-18-19(24)22-17(23-20(18)25)12-16-10-7-6-8-11-16/h6-8,10-11,14-15,18-19H,3-5,9,12-13H2,1-2H3,(H,22,23,25).
What are the key properties of 2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one?
2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one has a molecular weight of 340.47 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-(2-ethylhexyl)-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 155512334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).