2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide

C10H17IN4 — CID 11034544

IUPAC2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide
SMILESC[N+]1(C)CCN(c2ncccn2)CC1.[I-]
InChIInChI=1S/C10H17N4.HI/c1-14(2)8-6-13(7-9-14)10-11-4-3-5-12-10;/h3-5H,6-9H2,1-2H3;1H/q+1;/p-1
InChIKeyQNDKSRXASXYZIT-UHFFFAOYSA-M
MW320.18 g/mol
LogP-2.62
Rot. Bonds1

About 2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide

2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide (PubChem CID 11034544) has the molecular formula C10H17IN4 and a molecular weight of 320.18 g/mol. Its IUPAC name is 2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide.

Molecular Properties

Compound Name2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide
PubChem CID11034544
Molecular FormulaC10H17IN4
Molecular Weight320.18 g/mol
Exact Mass320.05
IUPAC Name2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide
SMILESC[N+]1(C)CCN(c2ncccn2)CC1.[I-]
InChIInChI=1S/C10H17N4.HI/c1-14(2)8-6-13(7-9-14)10-11-4-3-5-12-10;/h3-5H,6-9H2,1-2H3;1H/q+1;/p-1
InChIKeyQNDKSRXASXYZIT-UHFFFAOYSA-M
XLogP-2.62
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 5-2.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide?
The IUPAC name of 2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide (CID 11034544) is 2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide.
What is the SMILES notation for 2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide?
The canonical SMILES for 2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide is C[N+]1(C)CCN(c2ncccn2)CC1.[I-].
What is the InChIKey of 2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide?
The InChIKey is QNDKSRXASXYZIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17N4.HI/c1-14(2)8-6-13(7-9-14)10-11-4-3-5-12-10;/h3-5H,6-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide?
2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide has a molecular weight of 320.18 g/mol, XLogP of -2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpiperazin-4-ium-1-yl)pyrimidine iodide is sourced from PubChem (CID 11034544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).