(5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione

C12H10N4O2 — CID 136801879

IUPAC(5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione
SMILESCc1ccc(C2=N[C@@H]3C(=O)NC(=O)NC3=N2)cc1
InChIInChI=1S/C12H10N4O2/c1-6-2-4-7(5-3-6)9-13-8-10(14-9)15-12(18)16-11(8)17/h2-5,8H,1H3,(H2,13,14,15,16,17,18)/t8-/m0/s1
InChIKeyLHJYHPUCUZUHSI-QMMMGPOBSA-N
MW242.24 g/mol
LogP0.36
Rot. Bonds1

About (5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione

(5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione (PubChem CID 136801879) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is (5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name(5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione
PubChem CID136801879
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name(5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione
SMILESCc1ccc(C2=N[C@@H]3C(=O)NC(=O)NC3=N2)cc1
InChIInChI=1S/C12H10N4O2/c1-6-2-4-7(5-3-6)9-13-8-10(14-9)15-12(18)16-11(8)17/h2-5,8H,1H3,(H2,13,14,15,16,17,18)/t8-/m0/s1
InChIKeyLHJYHPUCUZUHSI-QMMMGPOBSA-N
XLogP0.36
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione?
The IUPAC name of (5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione (CID 136801879) is (5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione.
What is the SMILES notation for (5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione?
The canonical SMILES for (5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione is Cc1ccc(C2=N[C@@H]3C(=O)NC(=O)NC3=N2)cc1.
What is the InChIKey of (5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione?
The InChIKey is LHJYHPUCUZUHSI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-6-2-4-7(5-3-6)9-13-8-10(14-9)15-12(18)16-11(8)17/h2-5,8H,1H3,(H2,13,14,15,16,17,18)/t8-/m0/s1.
What are the key properties of (5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione?
(5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione has a molecular weight of 242.24 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-(4-methylphenyl)-3,5-dihydropurine-2,6-dione is sourced from PubChem (CID 136801879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).