7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione

C19H22ClN6O3+ — CID 3486421

IUPAC7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
SMILESCn1c(=O)c2c([nH]c(N3CCNCC3)[n+]2CC(=O)c2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C19H21ClN6O3/c1-23-16-15(17(28)24(2)19(23)29)26(18(22-16)25-9-7-21-8-10-25)11-14(27)12-3-5-13(20)6-4-12/h3-6,21H,7-11H2,1-2H3/p+1
InChIKeyCGIQTJJUIWSDIE-UHFFFAOYSA-O
MW417.88 g/mol
LogP-0.20
Rot. Bonds4

About 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione

7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione (PubChem CID 3486421) has the molecular formula C19H22ClN6O3+ and a molecular weight of 417.88 g/mol. Its IUPAC name is 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
PubChem CID3486421
Molecular FormulaC19H22ClN6O3+
Molecular Weight417.88 g/mol
Exact Mass417.14
IUPAC Name7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
SMILESCn1c(=O)c2c([nH]c(N3CCNCC3)[n+]2CC(=O)c2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C19H21ClN6O3/c1-23-16-15(17(28)24(2)19(23)29)26(18(22-16)25-9-7-21-8-10-25)11-14(27)12-3-5-13(20)6-4-12/h3-6,21H,7-11H2,1-2H3/p+1
InChIKeyCGIQTJJUIWSDIE-UHFFFAOYSA-O
XLogP-0.20
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione (CID 3486421) is 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione is Cn1c(=O)c2c([nH]c(N3CCNCC3)[n+]2CC(=O)c2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione?
The InChIKey is CGIQTJJUIWSDIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN6O3/c1-23-16-15(17(28)24(2)19(23)29)26(18(22-16)25-9-7-21-8-10-25)11-14(27)12-3-5-13(20)6-4-12/h3-6,21H,7-11H2,1-2H3/p+1.
What are the key properties of 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione?
7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione has a molecular weight of 417.88 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 3486421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).