5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine

C12H18BrN3O2 — CID 71996252

IUPAC5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine
SMILESBrc1cnc(NCCCOC2CCOCC2)nc1
InChIInChI=1S/C12H18BrN3O2/c13-10-8-15-12(16-9-10)14-4-1-5-18-11-2-6-17-7-3-11/h8-9,11H,1-7H2,(H,14,15,16)
InChIKeyAMNYOUDYPSWLOC-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.24
Rot. Bonds6

About 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine

5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine (PubChem CID 71996252) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine
PubChem CID71996252
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine
SMILESBrc1cnc(NCCCOC2CCOCC2)nc1
InChIInChI=1S/C12H18BrN3O2/c13-10-8-15-12(16-9-10)14-4-1-5-18-11-2-6-17-7-3-11/h8-9,11H,1-7H2,(H,14,15,16)
InChIKeyAMNYOUDYPSWLOC-UHFFFAOYSA-N
XLogP2.24
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine (CID 71996252) is 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine is Brc1cnc(NCCCOC2CCOCC2)nc1.
What is the InChIKey of 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine?
The InChIKey is AMNYOUDYPSWLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c13-10-8-15-12(16-9-10)14-4-1-5-18-11-2-6-17-7-3-11/h8-9,11H,1-7H2,(H,14,15,16).
What are the key properties of 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine?
5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine has a molecular weight of 316.20 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(oxan-4-yloxy)propyl]pyrimidin-2-amine is sourced from PubChem (CID 71996252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).