7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione

C21H22N4O3 — CID 16810814

IUPAC7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione
SMILESCn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1oc(C(C)(C)C)cn12
InChIInChI=1S/C21H22N4O3/c1-21(2,3)15-13-25-16-17(22-19(25)28-15)23(4)20(27)24(18(16)26)12-8-11-14-9-6-5-7-10-14/h5-11,13H,12H2,1-4H3/b11-8+
InChIKeyVRVJDZVRWSYLAE-DHZHZOJOSA-N
MW378.43 g/mol
LogP2.95
Rot. Bonds3

About 7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione

7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 16810814) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID16810814
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione
SMILESCn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1oc(C(C)(C)C)cn12
InChIInChI=1S/C21H22N4O3/c1-21(2,3)15-13-25-16-17(22-19(25)28-15)23(4)20(27)24(18(16)26)12-8-11-14-9-6-5-7-10-14/h5-11,13H,12H2,1-4H3/b11-8+
InChIKeyVRVJDZVRWSYLAE-DHZHZOJOSA-N
XLogP2.95
TPSA74.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione
CID 18580438
7-tert-butyl-2-(2-methoxyethyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18580439
7-tert-butyl-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16812949
7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 22109428
7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16615118
6-cyclopentyl-4,7-dimethyl-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
CID 6497196
4-methyl-6-phenyl-2-[(E)-3-phenylprop-2-enyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 6228817
6-(2,4-dimethylphenyl)-4,7-dimethyl-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 71962384
4-[4,7-dimethyl-1,3-dioxo-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16626473
4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
CID 16626487
(4R)-3,4,9-trimethyl-7-[(E)-3-phenylprop-2-enyl]-1,4-dihydropurino[8,7-c][1,2,4]triazine-6,8-dione
CID 40798045
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(3-phenylprop-2-enyl)purine-2,6-dione
CID 3162465

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione (CID 16810814) is 7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione is Cn1c(=O)n(C/C=C/c2ccccc2)c(=O)c2c1nc1oc(C(C)(C)C)cn12.
What is the InChIKey of 7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is VRVJDZVRWSYLAE-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-21(2,3)15-13-25-16-17(22-19(25)28-15)23(4)20(27)24(18(16)26)12-8-11-14-9-6-5-7-10-14/h5-11,13H,12H2,1-4H3/b11-8+.
What are the key properties of 7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione?
7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 378.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 16810814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).