2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile

C11H14IN5 — CID 104843729

IUPAC2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(Nc2ncc(I)cn2)CC1
InChIInChI=1S/C11H14IN5/c12-9-7-14-11(15-8-9)16-10-1-4-17(5-2-10)6-3-13/h7-8,10H,1-2,4-6H2,(H,14,15,16)
InChIKeyVYNIRXNTHOQFRV-UHFFFAOYSA-N
MW343.17 g/mol
LogP1.48
Rot. Bonds3

About 2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile

2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile (PubChem CID 104843729) has the molecular formula C11H14IN5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile
PubChem CID104843729
Molecular FormulaC11H14IN5
Molecular Weight343.17 g/mol
Exact Mass343.03
IUPAC Name2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(Nc2ncc(I)cn2)CC1
InChIInChI=1S/C11H14IN5/c12-9-7-14-11(15-8-9)16-10-1-4-17(5-2-10)6-3-13/h7-8,10H,1-2,4-6H2,(H,14,15,16)
InChIKeyVYNIRXNTHOQFRV-UHFFFAOYSA-N
XLogP1.48
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile (CID 104843729) is 2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile is N#CCN1CCC(Nc2ncc(I)cn2)CC1.
What is the InChIKey of 2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile?
The InChIKey is VYNIRXNTHOQFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14IN5/c12-9-7-14-11(15-8-9)16-10-1-4-17(5-2-10)6-3-13/h7-8,10H,1-2,4-6H2,(H,14,15,16).
What are the key properties of 2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile?
2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile has a molecular weight of 343.17 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-iodopyrimidin-2-yl)amino]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 104843729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).