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

C19H22Cl2N6O2 — CID 4901472

IUPAC7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H22Cl2N6O2/c1-24-5-7-26(8-6-24)11-15-22-17-16(18(28)23-19(29)25(17)2)27(15)10-12-3-4-13(20)14(21)9-12/h3-4,9H,5-8,10-11H2,1-2H3,(H,23,28,29)
InChIKeyPFCSAEGUMOAQQL-UHFFFAOYSA-N
MW437.33 g/mol
LogP1.53
Rot. Bonds4

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

7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione (PubChem CID 4901472) has the molecular formula C19H22Cl2N6O2 and a molecular weight of 437.33 g/mol. Its IUPAC name is 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
PubChem CID4901472
Molecular FormulaC19H22Cl2N6O2
Molecular Weight437.33 g/mol
Exact Mass436.12
IUPAC Name7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
SMILESCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H22Cl2N6O2/c1-24-5-7-26(8-6-24)11-15-22-17-16(18(28)23-19(29)25(17)2)27(15)10-12-3-4-13(20)14(21)9-12/h3-4,9H,5-8,10-11H2,1-2H3,(H,23,28,29)
InChIKeyPFCSAEGUMOAQQL-UHFFFAOYSA-N
XLogP1.53
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
CID 4897081
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164299
7-[(4-fluorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 82018567
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 4902750
7-[(4-chlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-methylpurine-2,6-dione
CID 4902200
7-[(2-chlorophenyl)methyl]-8-[(4-ethylpiperazin-1-yl)methyl]-3-methylpurine-2,6-dione
CID 4898223
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 16618705
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-phenylethyl)purine-2,6-dione
CID 3243067
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 4894605
ethyl 4-[[7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 4896053
8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4902808
7-[(2,4-dichlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 3164298

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione (CID 4901472) is 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione is CN1CCN(Cc2nc3c(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)methyl]purine-2,6-dione?
The InChIKey is PFCSAEGUMOAQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N6O2/c1-24-5-7-26(8-6-24)11-15-22-17-16(18(28)23-19(29)25(17)2)27(15)10-12-3-4-13(20)14(21)9-12/h3-4,9H,5-8,10-11H2,1-2H3,(H,23,28,29).
What are the key properties of 7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione?
7-[(3,4-dichlorophenyl)methyl]-3-methyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione has a molecular weight of 437.33 g/mol, XLogP of 1.53, 4 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)methyl]purine-2,6-dione is sourced from PubChem (CID 4901472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).