1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide

C19H24IN7O4 — CID 51042419

IUPAC1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide
SMILESCn1c(=O)c2c(ncn2CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O.I
InChIInChI=1S/C19H23N7O4.HI/c1-21-17-16(18(27)22(2)19(21)28)25(13-20-17)12-9-23-7-10-24(11-8-23)14-3-5-15(6-4-14)26(29)30;/h3-6,13H,7-12H2,1-2H3;1H
InChIKeyALFSAILJLQTQSF-UHFFFAOYSA-N
MW541.35 g/mol
LogP0.78
Rot. Bonds5

About 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide

1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide (PubChem CID 51042419) has the molecular formula C19H24IN7O4 and a molecular weight of 541.35 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide
PubChem CID51042419
Molecular FormulaC19H24IN7O4
Molecular Weight541.35 g/mol
Exact Mass541.09
IUPAC Name1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide
SMILESCn1c(=O)c2c(ncn2CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O.I
InChIInChI=1S/C19H23N7O4.HI/c1-21-17-16(18(27)22(2)19(21)28)25(13-20-17)12-9-23-7-10-24(11-8-23)14-3-5-15(6-4-14)26(29)30;/h3-6,13H,7-12H2,1-2H3;1H
InChIKeyALFSAILJLQTQSF-UHFFFAOYSA-N
XLogP0.78
TPSA111.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.35
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
1,3-dimethyl-7-[2-[4-(6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]ethyl]purine-2,6-dione
CID 10430235
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
7-[10-[4-(3-ethoxyphenyl)piperazin-1-yl]decyl]-1,3-dimethylpurine-2,6-dione
CID 70525913
1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
CID 56809659
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
N,N-diethyl-2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 141409024
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl nitrate
CID 21119445
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
7-[2-[4-(furan-2-carbonyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 3070238
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 120771351

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide?
The IUPAC name of 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide (CID 51042419) is 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide.
What is the SMILES notation for 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide?
The canonical SMILES for 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide is Cn1c(=O)c2c(ncn2CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(C)c1=O.I.
What is the InChIKey of 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide?
The InChIKey is ALFSAILJLQTQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4.HI/c1-21-17-16(18(27)22(2)19(21)28)25(13-20-17)12-9-23-7-10-24(11-8-23)14-3-5-15(6-4-14)26(29)30;/h3-6,13H,7-12H2,1-2H3;1H.
What are the key properties of 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide?
1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide has a molecular weight of 541.35 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide is sourced from PubChem (CID 51042419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).