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

C20H22N4O3 — CID 18580438

IUPAC7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione
SMILESCn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1oc(C(C)(C)C)cn12
InChIInChI=1S/C20H22N4O3/c1-20(2,3)14-12-24-15-16(21-18(24)27-14)22(4)19(26)23(17(15)25)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyFBCJZPWMBFMLOR-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.48
Rot. Bonds3

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

7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 18580438) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID18580438
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione
SMILESCn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1oc(C(C)(C)C)cn12
InChIInChI=1S/C20H22N4O3/c1-20(2,3)14-12-24-15-16(21-18(24)27-14)22(4)19(26)23(17(15)25)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyFBCJZPWMBFMLOR-UHFFFAOYSA-N
XLogP2.48
TPSA74.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione with MolForge

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Related Compounds

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-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-2,4-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16812949
7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16615118
6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16812037
4-methyl-2-[(4-methylphenyl)methyl]-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626122
6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16615248
2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626724
2-(2-ethoxyethyl)-4,7-dimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16810790
2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4897717
1-methyl-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidine-2,4-dione
CID 155977216

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione (CID 18580438) is 7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione is Cn1c(=O)n(CCc2ccccc2)c(=O)c2c1nc1oc(C(C)(C)C)cn12.
What is the InChIKey of 7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is FBCJZPWMBFMLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-20(2,3)14-12-24-15-16(21-18(24)27-14)22(4)19(26)23(17(15)25)11-10-13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione?
7-tert-butyl-4-methyl-2-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 366.42 g/mol, XLogP of 2.48, 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-(2-phenylethyl)purino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 18580438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).