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

C20H26Cl2N6O2 — CID 74751234

IUPAC8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(N2CCN(Cc3c(Cl)cccc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H26Cl2N6O2/c1-3-7-28-16-17(25(2)20(30)24-18(16)29)23-19(28)27-10-8-26(9-11-27)12-13-14(21)5-4-6-15(13)22/h4-6,16-17H,3,7-12H2,1-2H3,(H,24,29,30)
InChIKeyMJAUIUZGULFZPO-UHFFFAOYSA-N
MW453.37 g/mol
LogP2.07
Rot. Bonds4

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

8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione (PubChem CID 74751234) has the molecular formula C20H26Cl2N6O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
PubChem CID74751234
Molecular FormulaC20H26Cl2N6O2
Molecular Weight453.37 g/mol
Exact Mass452.15
IUPAC Name8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(N2CCN(Cc3c(Cl)cccc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C20H26Cl2N6O2/c1-3-7-28-16-17(25(2)20(30)24-18(16)29)23-19(28)27-10-8-26(9-11-27)12-13-14(21)5-4-6-15(13)22/h4-6,16-17H,3,7-12H2,1-2H3,(H,24,29,30)
InChIKeyMJAUIUZGULFZPO-UHFFFAOYSA-N
XLogP2.07
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 73329021
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329024
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
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
8-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 74717489
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
8-(4-butylpiperazin-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328455
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
8-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 74698698

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione (CID 74751234) is 8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione is CCCN1C(N2CCN(Cc3c(Cl)cccc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The InChIKey is MJAUIUZGULFZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N6O2/c1-3-7-28-16-17(25(2)20(30)24-18(16)29)23-19(28)27-10-8-26(9-11-27)12-13-14(21)5-4-6-15(13)22/h4-6,16-17H,3,7-12H2,1-2H3,(H,24,29,30).
What are the key properties of 8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione has a molecular weight of 453.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 74751234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).