2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile

C11H14IN5 — CID 116648272

IUPAC2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(c2ncc(I)cn2)CC1
InChIInChI=1S/C11H14IN5/c1-9(6-13)16-2-4-17(5-3-16)11-14-7-10(12)8-15-11/h7-9H,2-5H2,1H3
InChIKeyLNXXWIXOITZYIO-UHFFFAOYSA-N
MW343.17 g/mol
LogP1.12
Rot. Bonds2

About 2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile

2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile (PubChem CID 116648272) has the molecular formula C11H14IN5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile
PubChem CID116648272
Molecular FormulaC11H14IN5
Molecular Weight343.17 g/mol
Exact Mass343.03
IUPAC Name2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile
SMILESCC(C#N)N1CCN(c2ncc(I)cn2)CC1
InChIInChI=1S/C11H14IN5/c1-9(6-13)16-2-4-17(5-3-16)11-14-7-10(12)8-15-11/h7-9H,2-5H2,1H3
InChIKeyLNXXWIXOITZYIO-UHFFFAOYSA-N
XLogP1.12
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-propan-2-ylpiperazin-1-yl)pyrimidine-5-carbonitrile
CID 70870276
5-iodo-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 104843946
2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]propanenitrile
CID 65417963
2-[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]propanenitrile
CID 115354846
2-[4-(3,5-dibromo-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 113413629
2-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 63343573
2-[4-(4-bromophenyl)piperazin-1-yl]propanenitrile
CID 82124536
ethane;2-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]propanenitrile
CID 145197896
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanenitrile
CID 60641606
2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanenitrile
CID 65209826
4-[4-(1-cyanoethyl)piperazin-1-yl]-N,N-dimethylpyridine-2-carboxamide
CID 63344096
5-iodo-2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine
CID 115620486

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile (CID 116648272) is 2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile is CC(C#N)N1CCN(c2ncc(I)cn2)CC1.
What is the InChIKey of 2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile?
The InChIKey is LNXXWIXOITZYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN5/c1-9(6-13)16-2-4-17(5-3-16)11-14-7-10(12)8-15-11/h7-9H,2-5H2,1H3.
What are the key properties of 2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile?
2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile has a molecular weight of 343.17 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-iodopyrimidin-2-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 116648272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).