7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione

C18H20N4O3 — CID 7856299

IUPAC7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C(=O)[C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C18H20N4O3/c1-10-6-7-13(8-11(10)2)15(23)12(3)22-9-19-16-14(22)17(24)21(5)18(25)20(16)4/h6-9,12H,1-5H3/t12-/m0/s1
InChIKeyWIBNOWIRBJNUFI-LBPRGKRZSA-N
MW340.38 g/mol
LogP1.49
Rot. Bonds3

About 7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione

7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione (PubChem CID 7856299) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
PubChem CID7856299
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C(=O)[C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1C
InChIInChI=1S/C18H20N4O3/c1-10-6-7-13(8-11(10)2)15(23)12(3)22-9-19-16-14(22)17(24)21(5)18(25)20(16)4/h6-9,12H,1-5H3/t12-/m0/s1
InChIKeyWIBNOWIRBJNUFI-LBPRGKRZSA-N
XLogP1.49
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione (CID 7856299) is 7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione is Cc1ccc(C(=O)[C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)cc1C.
What is the InChIKey of 7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is WIBNOWIRBJNUFI-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-10-6-7-13(8-11(10)2)15(23)12(3)22-9-19-16-14(22)17(24)21(5)18(25)20(16)4/h6-9,12H,1-5H3/t12-/m0/s1.
What are the key properties of 7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione?
7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 340.38 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 7856299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).