1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine

C14H19BrN4O3 — CID 126562168

IUPAC1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine
SMILESCC1(C)OCC(CCON=C2CN(c3ncc(Br)cn3)C2)O1
InChIInChI=1S/C14H19BrN4O3/c1-14(2)20-9-12(22-14)3-4-21-18-11-7-19(8-11)13-16-5-10(15)6-17-13/h5-6,12H,3-4,7-9H2,1-2H3
InChIKeyLZZQJLLBLREYNT-UHFFFAOYSA-N
MW371.24 g/mol
LogP1.97
Rot. Bonds5

About 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine

1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine (PubChem CID 126562168) has the molecular formula C14H19BrN4O3 and a molecular weight of 371.24 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine
PubChem CID126562168
Molecular FormulaC14H19BrN4O3
Molecular Weight371.24 g/mol
Exact Mass370.06
IUPAC Name1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine
SMILESCC1(C)OCC(CCON=C2CN(c3ncc(Br)cn3)C2)O1
InChIInChI=1S/C14H19BrN4O3/c1-14(2)20-9-12(22-14)3-4-21-18-11-7-19(8-11)13-16-5-10(15)6-17-13/h5-6,12H,3-4,7-9H2,1-2H3
InChIKeyLZZQJLLBLREYNT-UHFFFAOYSA-N
XLogP1.97
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine (CID 126562168) is 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine is CC1(C)OCC(CCON=C2CN(c3ncc(Br)cn3)C2)O1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine?
The InChIKey is LZZQJLLBLREYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O3/c1-14(2)20-9-12(22-14)3-4-21-18-11-7-19(8-11)13-16-5-10(15)6-17-13/h5-6,12H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine?
1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine has a molecular weight of 371.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]azetidin-3-imine is sourced from PubChem (CID 126562168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).