2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C21H24ClN5O3 — CID 78415283

About 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78415283) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 78415283
• Molecular Formula: C21H24ClN5O3
• Molecular Weight: 429.91 g/mol
• Exact Mass: 429.16
• IUPAC Name: 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: CCCN1C2=NC3C(C(=O)N(CC(=O)c4ccc(Cl)cc4)C(=O)N3C)N2C(C)=C1C
• InChI: InChI=1S/C21H24ClN5O3/c1-5-10-25-12(2)13(3)27-17-18(23-20(25)27)24(4)21(30)26(19(17)29)11-16(28)14-6-8-15(22)9-7-14/h6-9,17-18H,5,10-11H2,1-4H3
• InChIKey: PFUZMPUDMHOPBI-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 76.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.91
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78415283) is 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCN1C2=NC3C(C(=O)N(CC(=O)c4ccc(Cl)cc4)C(=O)N3C)N2C(C)=C1C.

What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is PFUZMPUDMHOPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-5-10-25-12(2)13(3)27-17-18(23-20(25)27)24(4)21(30)26(19(17)29)11-16(28)14-6-8-15(22)9-7-14/h6-9,17-18H,5,10-11H2,1-4H3.

What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?

2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 429.91 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78415283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).