7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione

C19H24ClN6O3+ — CID 7459866

About 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione

7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione (PubChem CID 7459866) has the molecular formula C19H24ClN6O3+ and a molecular weight of 419.89 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione
• PubChem CID: 7459866
• Molecular Formula: C19H24ClN6O3+
• Molecular Weight: 419.89 g/mol
• Exact Mass: 419.16
• IUPAC Name: 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](CCO)CC1)n2Cc1ccccc1Cl
• InChI: InChI=1S/C19H23ClN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-4-2-3-5-14(13)20)18(21-16)25-8-6-24(7-9-25)10-11-27/h2-5,27H,6-12H2,1H3,(H,22,28,29)/p+1
• InChIKey: JVLLICKMVOYLJF-UHFFFAOYSA-O
• XLogP: -1.18
• TPSA: 100.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.89
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione?

The IUPAC name of 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione (CID 7459866) is 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione?

The canonical SMILES for 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N1CC[NH+](CCO)CC1)n2Cc1ccccc1Cl.

What is the InChIKey of 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione?

The InChIKey is JVLLICKMVOYLJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN6O3/c1-23-16-15(17(28)22-19(23)29)26(12-13-4-2-3-5-14(13)20)18(21-16)25-8-6-24(7-9-25)10-11-27/h2-5,27H,6-12H2,1H3,(H,22,28,29)/p+1.

What are the key properties of 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione?

7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione has a molecular weight of 419.89 g/mol, XLogP of -1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chlorophenyl)methyl]-8-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 7459866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).