7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione

C21H24N4O3 — CID 16615118

IUPAC7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1ccc(C)c(Cn2c(=O)c3c(nc4oc(C(C)(C)C)cn43)n(C)c2=O)c1
InChIInChI=1S/C21H24N4O3/c1-12-7-8-13(2)14(9-12)10-25-18(26)16-17(23(6)20(25)27)22-19-24(16)11-15(28-19)21(3,4)5/h7-9,11H,10H2,1-6H3
InChIKeyJTXBLRBTDRANCC-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.90
Rot. Bonds2

About 7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione

7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 16615118) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID16615118
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1ccc(C)c(Cn2c(=O)c3c(nc4oc(C(C)(C)C)cn43)n(C)c2=O)c1
InChIInChI=1S/C21H24N4O3/c1-12-7-8-13(2)14(9-12)10-25-18(26)16-17(23(6)20(25)27)22-19-24(16)11-15(28-19)21(3,4)5/h7-9,11H,10H2,1-6H3
InChIKeyJTXBLRBTDRANCC-UHFFFAOYSA-N
XLogP2.90
TPSA74.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626724
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-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione
CID 18580438
7-tert-butyl-4-methyl-2-octylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 22109428
7-tert-butyl-4-methyl-2-[(E)-3-phenylprop-2-enyl]purino[8,7-b][1,3]oxazole-1,3-dione
CID 16810814
2-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 6492708
4-methyl-2-[(4-methylphenyl)methyl]-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626122
2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3164100
2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615209
7-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18269560
4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide
CID 66485660

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione (CID 16615118) is 7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione is Cc1ccc(C)c(Cn2c(=O)c3c(nc4oc(C(C)(C)C)cn43)n(C)c2=O)c1.
What is the InChIKey of 7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is JTXBLRBTDRANCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-12-7-8-13(2)14(9-12)10-25-18(26)16-17(23(6)20(25)27)22-19-24(16)11-15(28-19)21(3,4)5/h7-9,11H,10H2,1-6H3.
What are the key properties of 7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione?
7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 380.45 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 16615118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).