8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione

C21H27ClN6O3 — CID 73282220

IUPAC8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)C(C)N1C(CN2CCN(c3cccc(Cl)c3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H27ClN6O3/c1-13(14(2)29)28-17(23-19-18(28)20(30)24-21(31)25(19)3)12-26-7-9-27(10-8-26)16-6-4-5-15(22)11-16/h4-6,11,13,18-19H,7-10,12H2,1-3H3,(H,24,30,31)
InChIKeySCVLYLRLFLLQNJ-UHFFFAOYSA-N
MW446.94 g/mol
LogP1.03
Rot. Bonds5

About 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione

8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione (PubChem CID 73282220) has the molecular formula C21H27ClN6O3 and a molecular weight of 446.94 g/mol. Its IUPAC name is 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
PubChem CID73282220
Molecular FormulaC21H27ClN6O3
Molecular Weight446.94 g/mol
Exact Mass446.18
IUPAC Name8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
SMILESCC(=O)C(C)N1C(CN2CCN(c3cccc(Cl)c3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H27ClN6O3/c1-13(14(2)29)28-17(23-19-18(28)20(30)24-21(31)25(19)3)12-26-7-9-27(10-8-26)16-6-4-5-15(22)11-16/h4-6,11,13,18-19H,7-10,12H2,1-3H3,(H,24,30,31)
InChIKeySCVLYLRLFLLQNJ-UHFFFAOYSA-N
XLogP1.03
TPSA88.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284285
2-[8-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 74686225
6-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258353
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328120
8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156589953
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74698698
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
6-(3-chlorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369341
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
2-[4-[7-[(2,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74729390
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione (CID 73282220) is 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione is CC(=O)C(C)N1C(CN2CCN(c3cccc(Cl)c3)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione?
The InChIKey is SCVLYLRLFLLQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O3/c1-13(14(2)29)28-17(23-19-18(28)20(30)24-21(31)25(19)3)12-26-7-9-27(10-8-26)16-6-4-5-15(22)11-16/h4-6,11,13,18-19H,7-10,12H2,1-3H3,(H,24,30,31).
What are the key properties of 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione?
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione has a molecular weight of 446.94 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73282220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).