7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione

C13H16N4O3 — CID 16812949

IUPAC7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCn1c(=O)c2c(nc3oc(C(C)(C)C)cn32)n(C)c1=O
InChIInChI=1S/C13H16N4O3/c1-13(2,3)7-6-17-8-9(14-11(17)20-7)15(4)12(19)16(5)10(8)18/h6H,1-5H3
InChIKeyVVNQRKZPCUGJFR-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.78
Rot. Bonds

About 7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione

7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 16812949) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID16812949
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCn1c(=O)c2c(nc3oc(C(C)(C)C)cn32)n(C)c1=O
InChIInChI=1S/C13H16N4O3/c1-13(2,3)7-6-17-8-9(14-11(17)20-7)15(4)12(19)16(5)10(8)18/h6H,1-5H3
InChIKeyVVNQRKZPCUGJFR-UHFFFAOYSA-N
XLogP0.78
TPSA74.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-tert-butyl-2-(2-methoxyethyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18580439
7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 22109428
7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione
CID 18580438
7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione
CID 16810814
7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16615118
7-tert-butyl-2,4-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16812080
2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16810790
ethyl 2-(7-tert-butyl-2,4-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 16812086
8-chloro-1,3-dimethylpurino[7,8-a]pyrimidine-2,4-dione
CID 121215825
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
4-methyl-2-[(4-methylphenyl)methyl]-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626122
6-(2-hydroxyethyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 709796

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione (CID 16812949) is 7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione is Cn1c(=O)c2c(nc3oc(C(C)(C)C)cn32)n(C)c1=O.
What is the InChIKey of 7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is VVNQRKZPCUGJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-13(2,3)7-6-17-8-9(14-11(17)20-7)15(4)12(19)16(5)10(8)18/h6H,1-5H3.
What are the key properties of 7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione?
7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 276.30 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 16812949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).