5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one

C11H17IN4O — CID 136957871

IUPAC5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc[nH]c(=O)c2I)CC1(C)C
InChIInChI=1S/C11H17IN4O/c1-11(2)6-16(5-4-15(11)3)9-8(12)10(17)14-7-13-9/h7H,4-6H2,1-3H3,(H,13,14,17)
InChIKeyZRJAMRPAXSRJHK-UHFFFAOYSA-N
MW348.19 g/mol
LogP0.90
Rot. Bonds1

About 5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one

5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one (PubChem CID 136957871) has the molecular formula C11H17IN4O and a molecular weight of 348.19 g/mol. Its IUPAC name is 5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one
PubChem CID136957871
Molecular FormulaC11H17IN4O
Molecular Weight348.19 g/mol
Exact Mass348.04
IUPAC Name5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one
SMILESCN1CCN(c2nc[nH]c(=O)c2I)CC1(C)C
InChIInChI=1S/C11H17IN4O/c1-11(2)6-16(5-4-15(11)3)9-8(12)10(17)14-7-13-9/h7H,4-6H2,1-3H3,(H,13,14,17)
InChIKeyZRJAMRPAXSRJHK-UHFFFAOYSA-N
XLogP0.90
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 50.90
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-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one (CID 136957871) is 5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one is CN1CCN(c2nc[nH]c(=O)c2I)CC1(C)C.
What is the InChIKey of 5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one?
The InChIKey is ZRJAMRPAXSRJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN4O/c1-11(2)6-16(5-4-15(11)3)9-8(12)10(17)14-7-13-9/h7H,4-6H2,1-3H3,(H,13,14,17).
What are the key properties of 5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one?
5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one has a molecular weight of 348.19 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3,3,4-trimethylpiperazin-1-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136957871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).