4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine

C13H12BrF2N3O2 — CID 107097377

IUPAC4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine
SMILESCCCOc1ncnc(Oc2cc(Br)cc(F)c2F)c1N
InChIInChI=1S/C13H12BrF2N3O2/c1-2-3-20-12-11(17)13(19-6-18-12)21-9-5-7(14)4-8(15)10(9)16/h4-6H,2-3,17H2,1H3
InChIKeyUXZJJXFTMBNRGS-UHFFFAOYSA-N
MW360.16 g/mol
LogP3.68
Rot. Bonds5

About 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine

4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine (PubChem CID 107097377) has the molecular formula C13H12BrF2N3O2 and a molecular weight of 360.16 g/mol. Its IUPAC name is 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine.

Molecular Properties

Compound Name4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine
PubChem CID107097377
Molecular FormulaC13H12BrF2N3O2
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine
SMILESCCCOc1ncnc(Oc2cc(Br)cc(F)c2F)c1N
InChIInChI=1S/C13H12BrF2N3O2/c1-2-3-20-12-11(17)13(19-6-18-12)21-9-5-7(14)4-8(15)10(9)16/h4-6H,2-3,17H2,1H3
InChIKeyUXZJJXFTMBNRGS-UHFFFAOYSA-N
XLogP3.68
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine with MolForge

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

Launch Full Analysis

Related Compounds

4-N,4-N-diethyl-6-(4-fluorophenoxy)pyrimidine-4,5-diamine
CID 90488515
4,6-Bis-(3-fluorophenoxy)-pyrimidin-5-ylamine
CID 23086842
4-(4-Fluorophenoxy)-6-methoxypyrimidin-5-amine
CID 80138473
4-(3-Fluorophenoxy)-6-methoxypyrimidin-5-amine
CID 80138782
4-Methoxy-6-[3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
CID 80138857
4-(2-Fluorophenoxy)-6-methoxypyrimidin-5-amine
CID 80139316
4-(3,5-Difluorophenoxy)-6-methoxypyrimidin-5-amine
CID 80139397
4-(4-Chloro-3-fluorophenoxy)-6-methoxypyrimidin-5-amine
CID 82716310
4-[4-(2-Fluoroethyl)phenoxy]-6-methoxypyrimidin-5-amine
CID 146290792
4-(3,5-Difluorophenoxy)-6-methoxy-5-nitropyrimidine
CID 146290826
4-(4-Fluoro-3-methoxyphenoxy)-6-methoxypyrimidin-5-amine
CID 146290830
4-(2-Fluorophenoxy)-6-methoxy-5-nitropyrimidine
CID 146290858

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine?
The IUPAC name of 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine (CID 107097377) is 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine.
What is the SMILES notation for 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine?
The canonical SMILES for 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine is CCCOc1ncnc(Oc2cc(Br)cc(F)c2F)c1N.
What is the InChIKey of 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine?
The InChIKey is UXZJJXFTMBNRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O2/c1-2-3-20-12-11(17)13(19-6-18-12)21-9-5-7(14)4-8(15)10(9)16/h4-6H,2-3,17H2,1H3.
What are the key properties of 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine?
4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine has a molecular weight of 360.16 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-difluorophenoxy)-6-propoxypyrimidin-5-amine is sourced from PubChem (CID 107097377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).