4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline

C14H14BrN3O2 — CID 106997993

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline
SMILESC=CCc1cc(N)ccc1Oc1ncc(Br)c(OC)n1
InChIInChI=1S/C14H14BrN3O2/c1-3-4-9-7-10(16)5-6-12(9)20-14-17-8-11(15)13(18-14)19-2/h3,5-8H,1,4,16H2,2H3
InChIKeyDEMKIPWMQSFSBD-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.35
Rot. Bonds5

About 4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline

4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline (PubChem CID 106997993) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline
PubChem CID106997993
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline
SMILESC=CCc1cc(N)ccc1Oc1ncc(Br)c(OC)n1
InChIInChI=1S/C14H14BrN3O2/c1-3-4-9-7-10(16)5-6-12(9)20-14-17-8-11(15)13(18-14)19-2/h3,5-8H,1,4,16H2,2H3
InChIKeyDEMKIPWMQSFSBD-UHFFFAOYSA-N
XLogP3.35
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-methylaniline
CID 106997973
[5-bromo-2-(5-bromo-4-methoxypyrimidin-2-yl)oxyphenyl]methanamine
CID 106999555
2-(5-bromo-4-methoxypyrimidin-2-yl)oxy-5-chloroaniline
CID 106997967
5-bromo-2-(2,4-dibromophenoxy)-4-methoxypyrimidine
CID 106999331
4-(5,6-dimethylpyrazin-2-yl)oxy-3-prop-2-enylaniline
CID 114476341
[2-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-chlorophenyl]methanamine
CID 106999554
1-[2-(5-bromo-4-methoxypyrimidin-2-yl)oxyphenyl]-N-methylmethanamine
CID 106998413
5-bromo-2-(2-chloro-4-methylphenoxy)-4-methoxypyrimidine
CID 106999317
2-(5-bromo-4-methoxypyrimidin-2-yl)oxy-4-N,4-N-dimethylbenzene-1,4-diamine
CID 106997994
4-(5-bromopyrimidin-2-yl)oxy-3-methoxyaniline
CID 63871898
2-[5-amino-2-(5-bromopyrimidin-2-yl)oxyphenyl]acetonitrile
CID 15721606
2-(4-amino-2-prop-2-enylphenoxy)-3-chloropyridine-4-carbonitrile
CID 107061102

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline (CID 106997993) is 4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline is C=CCc1cc(N)ccc1Oc1ncc(Br)c(OC)n1.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline?
The InChIKey is DEMKIPWMQSFSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-3-4-9-7-10(16)5-6-12(9)20-14-17-8-11(15)13(18-14)19-2/h3,5-8H,1,4,16H2,2H3.
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline?
4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline has a molecular weight of 336.19 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)oxy-3-prop-2-enylaniline is sourced from PubChem (CID 106997993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).