2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C19H19Cl2N5O3 — CID 16614365

About 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16614365) has the molecular formula C19H19Cl2N5O3 and a molecular weight of 436.30 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16614365
• Molecular Formula: C19H19Cl2N5O3
• Molecular Weight: 436.30 g/mol
• Exact Mass: 435.09
• IUPAC Name: 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1c(C)n2c3c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n(C)c3nc2n1CCO
• InChI: InChI=1S/C19H19Cl2N5O3/c1-10-11(2)26-15-16(22-18(26)24(10)7-8-27)23(3)19(29)25(17(15)28)9-12-13(20)5-4-6-14(12)21/h4-6,27H,7-9H2,1-3H3
• InChIKey: VETVGQGQCPCBNS-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.30
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16614365) is 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1c(C)n2c3c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n(C)c3nc2n1CCO.

What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is VETVGQGQCPCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O3/c1-10-11(2)26-15-16(22-18(26)24(10)7-8-27)23(3)19(29)25(17(15)28)9-12-13(20)5-4-6-14(12)21/h4-6,27H,7-9H2,1-3H3.

What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 436.30 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16614365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).