2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C19H20ClN5O3 — CID 6341924

About 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 6341924) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 6341924
• Molecular Formula: C19H20ClN5O3
• Molecular Weight: 401.85 g/mol
• Exact Mass: 401.13
• IUPAC Name: 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
• SMILES: COc1ccc(N2CCn3c2nc2c3c(=O)n(C/C=C(\C)Cl)c(=O)n2C)cc1
• InChI: InChI=1S/C19H20ClN5O3/c1-12(20)8-9-25-17(26)15-16(22(2)19(25)27)21-18-23(10-11-24(15)18)13-4-6-14(28-3)7-5-13/h4-8H,9-11H2,1-3H3/b12-8+
• InChIKey: ADRJRBLZWNQIQS-XYOKQWHBSA-N
• XLogP: 2.20
• TPSA: 74.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.85
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 6341924) is 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(N2CCn3c2nc2c3c(=O)n(C/C=C(\C)Cl)c(=O)n2C)cc1.

What is the InChIKey of 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

The InChIKey is ADRJRBLZWNQIQS-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-12(20)8-9-25-17(26)15-16(22(2)19(25)27)21-18-23(10-11-24(15)18)13-4-6-14(28-3)7-5-13/h4-8H,9-11H2,1-3H3/b12-8+.

What are the key properties of 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?

2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 401.85 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6341924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).