2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide

C20H26ClN7O3 — CID 74686225

IUPAC2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
SMILESCc1ccc(Cl)cc1N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CC(N)=O)CC1
InChIInChI=1S/C20H26ClN7O3/c1-12-3-4-13(21)9-14(12)27-7-5-26(6-8-27)11-16-23-18-17(28(16)10-15(22)29)19(30)24-20(31)25(18)2/h3-4,9,17-18H,5-8,10-11H2,1-2H3,(H2,22,29)(H,24,30,31)
InChIKeyUMTYKTLBEKJOJN-UHFFFAOYSA-N
MW447.93 g/mol
LogP-0.15
Rot. Bonds5

About 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide

2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide (PubChem CID 74686225) has the molecular formula C20H26ClN7O3 and a molecular weight of 447.93 g/mol. Its IUPAC name is 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
PubChem CID74686225
Molecular FormulaC20H26ClN7O3
Molecular Weight447.93 g/mol
Exact Mass447.18
IUPAC Name2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
SMILESCc1ccc(Cl)cc1N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CC(N)=O)CC1
InChIInChI=1S/C20H26ClN7O3/c1-12-3-4-13(21)9-14(12)27-7-5-26(6-8-27)11-16-23-18-17(28(16)10-15(22)29)19(30)24-20(31)25(18)2/h3-4,9,17-18H,5-8,10-11H2,1-2H3,(H2,22,29)(H,24,30,31)
InChIKeyUMTYKTLBEKJOJN-UHFFFAOYSA-N
XLogP-0.15
TPSA114.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[7-[(2,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74729390
7-[(2-chlorophenyl)methyl]-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73281675
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
CID 73282220
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328120
2-[4-[3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74691469
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74698698
2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74717489
7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 74690470
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74688159

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide?
The IUPAC name of 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide (CID 74686225) is 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide.
What is the SMILES notation for 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide?
The canonical SMILES for 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide is Cc1ccc(Cl)cc1N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CC(N)=O)CC1.
What is the InChIKey of 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide?
The InChIKey is UMTYKTLBEKJOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN7O3/c1-12-3-4-13(21)9-14(12)27-7-5-26(6-8-27)11-16-23-18-17(28(16)10-15(22)29)19(30)24-20(31)25(18)2/h3-4,9,17-18H,5-8,10-11H2,1-2H3,(H2,22,29)(H,24,30,31).
What are the key properties of 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide?
2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide has a molecular weight of 447.93 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide is sourced from PubChem (CID 74686225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).