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

C21H27ClN6O2 — CID 74698698

IUPAC8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
SMILESC=C(C)CN1C(N2CCN(Cc3ccc(Cl)cc3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H27ClN6O2/c1-14(2)12-28-17-18(25(3)21(30)24-19(17)29)23-20(28)27-10-8-26(9-11-27)13-15-4-6-16(22)7-5-15/h4-7,17-18H,1,8-13H2,2-3H3,(H,24,29,30)
InChIKeyOKUPZBITRIMYPT-UHFFFAOYSA-N
MW430.94 g/mol
LogP1.58
Rot. Bonds4

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

8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione (PubChem CID 74698698) has the molecular formula C21H27ClN6O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
PubChem CID74698698
Molecular FormulaC21H27ClN6O2
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
SMILESC=C(C)CN1C(N2CCN(Cc3ccc(Cl)cc3)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C21H27ClN6O2/c1-14(2)12-28-17-18(25(3)21(30)24-19(17)29)23-20(28)27-10-8-26(9-11-27)13-15-4-6-16(22)7-5-15/h4-7,17-18H,1,8-13H2,2-3H3,(H,24,29,30)
InChIKeyOKUPZBITRIMYPT-UHFFFAOYSA-N
XLogP1.58
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74688159
3-methyl-7-(2-methylprop-2-enyl)-8-[4-(2-phenylethyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 74688171
6-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73402359
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329035
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
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
3-methyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 78212822
8-(4-butylpiperazin-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328455
2-[4-[7-[(2,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 74729390
7-[(4-bromophenyl)methyl]-8-(4-butylpiperazin-1-yl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328465
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione (CID 74698698) is 8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione is C=C(C)CN1C(N2CCN(Cc3ccc(Cl)cc3)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is OKUPZBITRIMYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2/c1-14(2)12-28-17-18(25(3)21(30)24-19(17)29)23-20(28)27-10-8-26(9-11-27)13-15-4-6-16(22)7-5-15/h4-7,17-18H,1,8-13H2,2-3H3,(H,24,29,30).
What are the key properties of 8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione?
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 430.94 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74698698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).