1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine

C12H17BrN4O2 — CID 126561795

IUPAC1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine
SMILESCOCCON=C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H17BrN4O2/c1-18-6-7-19-16-11-2-4-17(5-3-11)12-14-8-10(13)9-15-12/h8-9H,2-7H2,1H3
InChIKeyQRZMMLPAMLCSAO-UHFFFAOYSA-N
MW329.20 g/mol
LogP1.86
Rot. Bonds5

About 1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine

1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine (PubChem CID 126561795) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine
PubChem CID126561795
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine
SMILESCOCCON=C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C12H17BrN4O2/c1-18-6-7-19-16-11-2-4-17(5-3-11)12-14-8-10(13)9-15-12/h8-9H,2-7H2,1H3
InChIKeyQRZMMLPAMLCSAO-UHFFFAOYSA-N
XLogP1.86
TPSA59.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine (CID 126561795) is 1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine is COCCON=C1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine?
The InChIKey is QRZMMLPAMLCSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-18-6-7-19-16-11-2-4-17(5-3-11)12-14-8-10(13)9-15-12/h8-9H,2-7H2,1H3.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine?
1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine has a molecular weight of 329.20 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-N-(2-methoxyethoxy)piperidin-4-imine is sourced from PubChem (CID 126561795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).