5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine

C9H12BrN3O — CID 80872624

IUPAC5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine
SMILESC/C=C/COc1nc(NC)ncc1Br
InChIInChI=1S/C9H12BrN3O/c1-3-4-5-14-8-7(10)6-12-9(11-2)13-8/h3-4,6H,5H2,1-2H3,(H,11,12,13)/b4-3+
InChIKeyJMQIHXWSJFOMFD-ONEGZZNKSA-N
MW258.12 g/mol
LogP2.24
Rot. Bonds4

About 5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine

5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine (PubChem CID 80872624) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is 5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine
PubChem CID80872624
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC Name5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine
SMILESC/C=C/COc1nc(NC)ncc1Br
InChIInChI=1S/C9H12BrN3O/c1-3-4-5-14-8-7(10)6-12-9(11-2)13-8/h3-4,6H,5H2,1-2H3,(H,11,12,13)/b4-3+
InChIKeyJMQIHXWSJFOMFD-ONEGZZNKSA-N
XLogP2.24
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.24
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

5-bromo-4-(2,2-difluoroethoxy)-N-methylpyrimidin-2-amine
CID 82009346
5-bromo-4-(1-bromonaphthalen-2-yl)oxy-N-methylpyrimidin-2-amine
CID 80866651
5-bromo-N-methyl-4-(2-propoxyphenoxy)pyrimidin-2-amine
CID 80862412
5-bromo-4-(6-bromonaphthalen-2-yl)oxy-N-methylpyrimidin-2-amine
CID 80865391
5-bromo-4-(4-bromo-2-fluorophenoxy)-N-methylpyrimidin-2-amine
CID 80881931
5-bromo-N-methyl-4-(1-methylpiperidin-4-yl)oxypyrimidin-2-amine
CID 80872210
5-bromo-4-(2-fluoro-5-methylphenoxy)-N-methylpyrimidin-2-amine
CID 80877608
5-bromo-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 80863242
5-bromo-4-propoxy-N-propylpyrimidin-2-amine
CID 80865318
5-bromo-4-N-(3-ethylpentan-3-yl)-2-N-methylpyrimidine-2,4-diamine
CID 80840430
5-bromo-2-N-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 80770925
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80766138

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine (CID 80872624) is 5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine is C/C=C/COc1nc(NC)ncc1Br.
What is the InChIKey of 5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine?
The InChIKey is JMQIHXWSJFOMFD-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12BrN3O/c1-3-4-5-14-8-7(10)6-12-9(11-2)13-8/h3-4,6H,5H2,1-2H3,(H,11,12,13)/b4-3+.
What are the key properties of 5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine?
5-bromo-4-[(E)-but-2-enoxy]-N-methylpyrimidin-2-amine has a molecular weight of 258.12 g/mol, XLogP of 2.24, 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)-but-2-enoxy]-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80872624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).