4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one

C9H11IN4O — CID 104844062

IUPAC4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ncc(I)cn1
InChIInChI=1S/C9H11IN4O/c1-6-8(15)11-2-3-14(6)9-12-4-7(10)5-13-9/h4-6H,2-3H2,1H3,(H,11,15)
InChIKeyMLMRETILTJFLDO-UHFFFAOYSA-N
MW318.12 g/mol
LogP0.41
Rot. Bonds1

About 4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one

4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one (PubChem CID 104844062) has the molecular formula C9H11IN4O and a molecular weight of 318.12 g/mol. Its IUPAC name is 4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one
PubChem CID104844062
Molecular FormulaC9H11IN4O
Molecular Weight318.12 g/mol
Exact Mass318.00
IUPAC Name4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ncc(I)cn1
InChIInChI=1S/C9H11IN4O/c1-6-8(15)11-2-3-14(6)9-12-4-7(10)5-13-9/h4-6H,2-3H2,1H3,(H,11,15)
InChIKeyMLMRETILTJFLDO-UHFFFAOYSA-N
XLogP0.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 50.41
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 4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one (CID 104844062) is 4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1ncc(I)cn1.
What is the InChIKey of 4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one?
The InChIKey is MLMRETILTJFLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN4O/c1-6-8(15)11-2-3-14(6)9-12-4-7(10)5-13-9/h4-6H,2-3H2,1H3,(H,11,15).
What are the key properties of 4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one?
4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one has a molecular weight of 318.12 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodopyrimidin-2-yl)-3-methylpiperazin-2-one is sourced from PubChem (CID 104844062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).