(4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione

C14H16N4O2 — CID 86308020

IUPAC(4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)[C@@H]2NC(Cc3ccccc3)=N[C@@H]2N(C)C1=O
InChIInChI=1S/C14H16N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7,11-12H,8H2,1-2H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyQOZZUTNLSJJWNT-VXGBXAGGSA-N
MW272.31 g/mol
LogP0.45
Rot. Bonds2

About (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione

(4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 86308020) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name(4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
PubChem CID86308020
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCN1C(=O)[C@@H]2NC(Cc3ccccc3)=N[C@@H]2N(C)C1=O
InChIInChI=1S/C14H16N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7,11-12H,8H2,1-2H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyQOZZUTNLSJJWNT-VXGBXAGGSA-N
XLogP0.45
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione with MolForge

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Related Compounds

7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212373
2-benzyl-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68573876
1,3-dimethyl-8-(2-propan-2-ylidenehydrazinyl)-5,7-dihydro-4H-purine-2,6-dione
CID 4137411
(5R)-4-benzyl-1,5-dimethylimidazolidin-2-one
CID 155214736
8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212689
1,3-dimethyl-5-(3-phenylpropyl)-1,3-diazinane-2,4,6-trione
CID 12954845
1-benzyl-3,5-dimethyl-1,3-diazinane-2,4,6-trione
CID 86189185
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382
(4S,5R)-1,3-dimethyl-8-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dihydro-4H-purine-2,6-dione
CID 28748259
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74474248

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione (CID 86308020) is (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione is CN1C(=O)[C@@H]2NC(Cc3ccccc3)=N[C@@H]2N(C)C1=O.
What is the InChIKey of (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is QOZZUTNLSJJWNT-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7,11-12H,8H2,1-2H3,(H,15,16)/t11-,12-/m1/s1.
What are the key properties of (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione?
(4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 272.31 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-8-benzyl-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 86308020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).