3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline

C13H12BrN3O — CID 122135370

IUPAC3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline
SMILESC=CCNc1cccc(Oc2ncc(Br)cn2)c1
InChIInChI=1S/C13H12BrN3O/c1-2-6-15-11-4-3-5-12(7-11)18-13-16-8-10(14)9-17-13/h2-5,7-9,15H,1,6H2
InChIKeyDDACTIODTLKNNE-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.63
Rot. Bonds5

About 3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline

3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline (PubChem CID 122135370) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline.

Molecular Properties

Compound Name3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline
PubChem CID122135370
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline
SMILESC=CCNc1cccc(Oc2ncc(Br)cn2)c1
InChIInChI=1S/C13H12BrN3O/c1-2-6-15-11-4-3-5-12(7-11)18-13-16-8-10(14)9-17-13/h2-5,7-9,15H,1,6H2
InChIKeyDDACTIODTLKNNE-UHFFFAOYSA-N
XLogP3.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3-bromophenyl)-6-N-[3-(prop-2-enylamino)phenyl]pyrimidine-4,6-diamine
CID 151427006
N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-4-methyl-5-nitropyridin-2-amine
CID 133385249
N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]thieno[2,3-d]pyrimidin-4-amine
CID 133385254
3-(bromomethyl)-N-prop-2-enylaniline
CID 91103507
[3-(5-bromopyrimidin-2-yl)oxyphenyl]methylphosphonic acid
CID 66876078
N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-3,5-dimethylthiophene-2-sulfonamide
CID 154840457
N-[3-(5-bromopyrimidin-2-yl)oxyphenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 154805235
N-(4-bromophenyl)-2-(3-prop-2-enoxyanilino)acetamide
CID 54826542
3-tert-butyl-N-prop-2-enylaniline
CID 171478062
5-bromo-2-(4-fluorophenoxy)pyrimidine
CID 4270915
5-bromo-2-(2,3-dichlorophenoxy)pyrimidine
CID 13336590
5-bromo-2-(4-ethoxyphenoxy)pyrimidine
CID 63867392

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline?
The IUPAC name of 3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline (CID 122135370) is 3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline.
What is the SMILES notation for 3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline?
The canonical SMILES for 3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline is C=CCNc1cccc(Oc2ncc(Br)cn2)c1.
What is the InChIKey of 3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline?
The InChIKey is DDACTIODTLKNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c1-2-6-15-11-4-3-5-12(7-11)18-13-16-8-10(14)9-17-13/h2-5,7-9,15H,1,6H2.
What are the key properties of 3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline?
3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline has a molecular weight of 306.16 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopyrimidin-2-yl)oxy-N-prop-2-enylaniline is sourced from PubChem (CID 122135370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).