5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine

C13H13BrClN3O — CID 133390150

IUPAC5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine
SMILESClc1ccc(COCCNc2ncc(Br)cn2)cc1
InChIInChI=1S/C13H13BrClN3O/c14-11-7-17-13(18-8-11)16-5-6-19-9-10-1-3-12(15)4-2-10/h1-4,7-8H,5-6,9H2,(H,16,17,18)
InChIKeyOBBYXGCZJUSUPY-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.52
Rot. Bonds6

About 5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine

5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine (PubChem CID 133390150) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is 5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine
PubChem CID133390150
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine
SMILESClc1ccc(COCCNc2ncc(Br)cn2)cc1
InChIInChI=1S/C13H13BrClN3O/c14-11-7-17-13(18-8-11)16-5-6-19-9-10-1-3-12(15)4-2-10/h1-4,7-8H,5-6,9H2,(H,16,17,18)
InChIKeyOBBYXGCZJUSUPY-UHFFFAOYSA-N
XLogP3.52
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine (CID 133390150) is 5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine is Clc1ccc(COCCNc2ncc(Br)cn2)cc1.
What is the InChIKey of 5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine?
The InChIKey is OBBYXGCZJUSUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c14-11-7-17-13(18-8-11)16-5-6-19-9-10-1-3-12(15)4-2-10/h1-4,7-8H,5-6,9H2,(H,16,17,18).
What are the key properties of 5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine?
5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine has a molecular weight of 342.62 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[(4-chlorophenyl)methoxy]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 133390150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).