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

C22H24N4O — CID 155523446

IUPAC2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one
SMILESCC(CCc1ccccc1)N1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIInChI=1S/C22H24N4O/c1-16(12-13-17-8-4-2-5-9-17)26-15-23-20-21(26)24-19(25-22(20)27)14-18-10-6-3-7-11-18/h2-11,15-16,20-21H,12-14H2,1H3,(H,24,25,27)
InChIKeyBMJQYCDFXMASJJ-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.82
Rot. Bonds6

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

2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one (PubChem CID 155523446) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one
PubChem CID155523446
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one
SMILESCC(CCc1ccccc1)N1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIInChI=1S/C22H24N4O/c1-16(12-13-17-8-4-2-5-9-17)26-15-23-20-21(26)24-19(25-22(20)27)14-18-10-6-3-7-11-18/h2-11,15-16,20-21H,12-14H2,1H3,(H,24,25,27)
InChIKeyBMJQYCDFXMASJJ-UHFFFAOYSA-N
XLogP2.82
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one?
The IUPAC name of 2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one (CID 155523446) is 2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one?
The canonical SMILES for 2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one is CC(CCc1ccccc1)N1C=NC2C(=O)NC(Cc3ccccc3)=NC21.
What is the InChIKey of 2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one?
The InChIKey is BMJQYCDFXMASJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-16(12-13-17-8-4-2-5-9-17)26-15-23-20-21(26)24-19(25-22(20)27)14-18-10-6-3-7-11-18/h2-11,15-16,20-21H,12-14H2,1H3,(H,24,25,27).
What are the key properties of 2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one?
2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one has a molecular weight of 360.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-9-(4-phenylbutan-2-yl)-4,5-dihydro-1H-purin-6-one is sourced from PubChem (CID 155523446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).