7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

C12H16N4O3 — CID 73281180

IUPAC7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCN1C(=O)NC(=O)C2C1N=C1OC(C(C)(C)C)=CN12
InChIInChI=1S/C12H16N4O3/c1-12(2,3)6-5-16-7-8(13-11(16)19-6)15(4)10(18)14-9(7)17/h5,7-8H,1-4H3,(H,14,17,18)
InChIKeyFSAUDYPONLUWMA-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.45
Rot. Bonds

About 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 73281180) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID73281180
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCN1C(=O)NC(=O)C2C1N=C1OC(C(C)(C)C)=CN12
InChIInChI=1S/C12H16N4O3/c1-12(2,3)6-5-16-7-8(13-11(16)19-6)15(4)10(18)14-9(7)17/h5,7-8H,1-4H3,(H,14,17,18)
InChIKeyFSAUDYPONLUWMA-UHFFFAOYSA-N
XLogP0.45
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione with MolForge

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Related Compounds

4,6,7-Trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73165284
4,7-Dimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73256962
6-[2-(Dimethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74441810
6-Butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74483301
6-[3-(Dimethylamino)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74710167
4,7-Dimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369155
6-[2-(Diethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369238
4,7,8-Trimethyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 78372547
4,7-Dimethyl-6-propan-2-yl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78411577

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (CID 73281180) is 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is CN1C(=O)NC(=O)C2C1N=C1OC(C(C)(C)C)=CN12.
What is the InChIKey of 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is FSAUDYPONLUWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-12(2,3)6-5-16-7-8(13-11(16)19-6)15(4)10(18)14-9(7)17/h5,7-8H,1-4H3,(H,14,17,18).
What are the key properties of 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 264.28 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 73281180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).