5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine

C13H12BrN3O — CID 80867240

IUPAC5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine
SMILESNc1ncc(Br)c(OC/C=C/c2ccccc2)n1
InChIInChI=1S/C13H12BrN3O/c14-11-9-16-13(15)17-12(11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H2,15,16,17)/b7-4+
InChIKeyRKPIYLTUMFULAL-QPJJXVBHSA-N
MW306.16 g/mol
LogP2.91
Rot. Bonds4

About 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine

5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine (PubChem CID 80867240) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine
PubChem CID80867240
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine
SMILESNc1ncc(Br)c(OC/C=C/c2ccccc2)n1
InChIInChI=1S/C13H12BrN3O/c14-11-9-16-13(15)17-12(11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H2,15,16,17)/b7-4+
InChIKeyRKPIYLTUMFULAL-QPJJXVBHSA-N
XLogP2.91
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine 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 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine (CID 80867240) is 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine is Nc1ncc(Br)c(OC/C=C/c2ccccc2)n1.
What is the InChIKey of 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine?
The InChIKey is RKPIYLTUMFULAL-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-11-9-16-13(15)17-12(11)18-8-4-7-10-5-2-1-3-6-10/h1-7,9H,8H2,(H2,15,16,17)/b7-4+.
What are the key properties of 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine?
5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine has a molecular weight of 306.16 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(E)-3-phenylprop-2-enoxy]pyrimidin-2-amine is sourced from PubChem (CID 80867240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).