8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione

C18H22ClN6O2+ — CID 6965338

IUPAC8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C[NH+]3CCN(c4cccc(Cl)c4)CC3)nc2n(C)c1=O
InChIInChI=1S/C18H21ClN6O2/c1-22-16-15(17(26)23(2)18(22)27)20-14(21-16)11-24-6-8-25(9-7-24)13-5-3-4-12(19)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,20,21)/p+1
InChIKeyRGKDMNBGGAQUGW-UHFFFAOYSA-O
MW389.87 g/mol
LogP-0.48
Rot. Bonds3

About 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 6965338) has the molecular formula C18H22ClN6O2+ and a molecular weight of 389.87 g/mol. Its IUPAC name is 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID6965338
Molecular FormulaC18H22ClN6O2+
Molecular Weight389.87 g/mol
Exact Mass389.15
IUPAC Name8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(C[NH+]3CCN(c4cccc(Cl)c4)CC3)nc2n(C)c1=O
InChIInChI=1S/C18H21ClN6O2/c1-22-16-15(17(26)23(2)18(22)27)20-14(21-16)11-24-6-8-25(9-7-24)13-5-3-4-12(19)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,20,21)/p+1
InChIKeyRGKDMNBGGAQUGW-UHFFFAOYSA-O
XLogP-0.48
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione with MolForge

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Related Compounds

1,3-dimethyl-8-[(4-phenylpiperazin-1-ium-1-yl)methyl]-7H-purine-2,6-dione
CID 6965340
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-benzothiazole
CID 8530371
N-(3-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazine-1-carboxamide
CID 17071857
8-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3-methyl-7H-purine-2,6-dione
CID 7008459
1-(3-chlorophenyl)-4-(cyclohexylmethyl)piperazin-4-ium
CID 6938406
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 9028352
8-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91949696
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
CID 118982062
7-chloro-2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135612957
N-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)methyl]furan-2-carboxamide
CID 91947970
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 6965338) is 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(C[NH+]3CCN(c4cccc(Cl)c4)CC3)nc2n(C)c1=O.
What is the InChIKey of 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is RGKDMNBGGAQUGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21ClN6O2/c1-22-16-15(17(26)23(2)18(22)27)20-14(21-16)11-24-6-8-25(9-7-24)13-5-3-4-12(19)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,20,21)/p+1.
What are the key properties of 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 389.87 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 6965338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).