5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine

C9H13IN4 — CID 116648329

IUPAC5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine
SMILESCC1CN(c2ncc(I)cn2)CCN1
InChIInChI=1S/C9H13IN4/c1-7-6-14(3-2-11-7)9-12-4-8(10)5-13-9/h4-5,7,11H,2-3,6H2,1H3
InChIKeyXNPHZIFVCOTGMK-UHFFFAOYSA-N
MW304.14 g/mol
LogP0.88
Rot. Bonds1

About 5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine

5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine (PubChem CID 116648329) has the molecular formula C9H13IN4 and a molecular weight of 304.14 g/mol. Its IUPAC name is 5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine
PubChem CID116648329
Molecular FormulaC9H13IN4
Molecular Weight304.14 g/mol
Exact Mass304.02
IUPAC Name5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine
SMILESCC1CN(c2ncc(I)cn2)CCN1
InChIInChI=1S/C9H13IN4/c1-7-6-14(3-2-11-7)9-12-4-8(10)5-13-9/h4-5,7,11H,2-3,6H2,1H3
InChIKeyXNPHZIFVCOTGMK-UHFFFAOYSA-N
XLogP0.88
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine (CID 116648329) is 5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine is CC1CN(c2ncc(I)cn2)CCN1.
What is the InChIKey of 5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine?
The InChIKey is XNPHZIFVCOTGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN4/c1-7-6-14(3-2-11-7)9-12-4-8(10)5-13-9/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine?
5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine has a molecular weight of 304.14 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(3-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 116648329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).