methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate

C12H17IN4O2 — CID 104843535

IUPACmethyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2ncc(I)cn2)CC1
InChIInChI=1S/C12H17IN4O2/c1-19-11(18)2-3-16-4-6-17(7-5-16)12-14-8-10(13)9-15-12/h8-9H,2-7H2,1H3
InChIKeyIPQBPJIORRIMTQ-UHFFFAOYSA-N
MW376.20 g/mol
LogP0.77
Rot. Bonds4

About methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate

methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate (PubChem CID 104843535) has the molecular formula C12H17IN4O2 and a molecular weight of 376.20 g/mol. Its IUPAC name is methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate
PubChem CID104843535
Molecular FormulaC12H17IN4O2
Molecular Weight376.20 g/mol
Exact Mass376.04
IUPAC Namemethyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(c2ncc(I)cn2)CC1
InChIInChI=1S/C12H17IN4O2/c1-19-11(18)2-3-16-4-6-17(7-5-16)12-14-8-10(13)9-15-12/h8-9H,2-7H2,1H3
InChIKeyIPQBPJIORRIMTQ-UHFFFAOYSA-N
XLogP0.77
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate (CID 104843535) is methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate is COC(=O)CCN1CCN(c2ncc(I)cn2)CC1.
What is the InChIKey of methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate?
The InChIKey is IPQBPJIORRIMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN4O2/c1-19-11(18)2-3-16-4-6-17(7-5-16)12-14-8-10(13)9-15-12/h8-9H,2-7H2,1H3.
What are the key properties of methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate?
methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate has a molecular weight of 376.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 104843535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).