7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

C18H20Cl2N6O2 — CID 3164299

About 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione

7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (PubChem CID 3164299) has the molecular formula C18H20Cl2N6O2 and a molecular weight of 423.30 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
• PubChem CID: 3164299
• Molecular Formula: C18H20Cl2N6O2
• Molecular Weight: 423.30 g/mol
• Exact Mass: 422.10
• IUPAC Name: 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
• SMILES: CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1
• InChI: InChI=1S/C18H20Cl2N6O2/c1-23-5-7-25(8-6-23)17-21-15-14(16(27)22-18(28)24(15)2)26(17)10-11-3-4-12(19)13(20)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,22,27,28)
• InChIKey: NPJHDXNQHLCSHI-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 79.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.30
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione (CID 3164299) is 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione.

What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1.

What is the InChIKey of 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

The InChIKey is NPJHDXNQHLCSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N6O2/c1-23-5-7-25(8-6-23)17-21-15-14(16(27)22-18(28)24(15)2)26(17)10-11-3-4-12(19)13(20)9-11/h3-4,9H,5-8,10H2,1-2H3,(H,22,27,28).

What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione?

7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione has a molecular weight of 423.30 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione is sourced from PubChem (CID 3164299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).