3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

C27H30N4O4 — CID 75118448

About 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione

3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (PubChem CID 75118448) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

Molecular Properties

• Compound Name: 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
• PubChem CID: 75118448
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
• SMILES: CCOc1ccccc1-c1noc(CN2C(=O)N(c3cc(C)ccc3C)C(=O)C3CCCCC32)n1
• InChI: InChI=1S/C27H30N4O4/c1-4-34-23-12-8-6-10-20(23)25-28-24(35-29-25)16-30-21-11-7-5-9-19(21)26(32)31(27(30)33)22-15-17(2)13-14-18(22)3/h6,8,10,12-15,19,21H,4-5,7,9,11,16H2,1-3H3
• InChIKey: FMQDCOWJADYXSS-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 88.77 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?

The IUPAC name of 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione (CID 75118448) is 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione.

What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?

The canonical SMILES for 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is CCOc1ccccc1-c1noc(CN2C(=O)N(c3cc(C)ccc3C)C(=O)C3CCCCC32)n1.

What is the InChIKey of 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?

The InChIKey is FMQDCOWJADYXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-4-34-23-12-8-6-10-20(23)25-28-24(35-29-25)16-30-21-11-7-5-9-19(21)26(32)31(27(30)33)22-15-17(2)13-14-18(22)3/h6,8,10,12-15,19,21H,4-5,7,9,11,16H2,1-3H3.

What are the key properties of 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione?

3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione has a molecular weight of 474.56 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dimethylphenyl)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione is sourced from PubChem (CID 75118448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).