1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine

C13H13BrClN3O — CID 83188917

IUPAC1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(Oc2ccc(Cl)cc2Br)nc1C
InChIInChI=1S/C13H13BrClN3O/c1-8-9(6-16-2)7-17-13(18-8)19-12-4-3-10(15)5-11(12)14/h3-5,7,16H,6H2,1-2H3
InChIKeyHKACUCZSTAEKRM-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.71
Rot. Bonds4

About 1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine

1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine (PubChem CID 83188917) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine
PubChem CID83188917
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(Oc2ccc(Cl)cc2Br)nc1C
InChIInChI=1S/C13H13BrClN3O/c1-8-9(6-16-2)7-17-13(18-8)19-12-4-3-10(15)5-11(12)14/h3-5,7,16H,6H2,1-2H3
InChIKeyHKACUCZSTAEKRM-UHFFFAOYSA-N
XLogP3.71
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]cyclopropanamine
CID 83187779
N-[[2-(2-bromo-4-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]cyclopropanamine
CID 83188048
N-[[2-(5-chloro-2-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 83189159
N-[[2-(2-bromo-4-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-2-amine
CID 83186680
5-(chloromethyl)-2-(2,5-dichlorophenoxy)-4-methylpyrimidine
CID 83184065
1-[2-(2,3-difluorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine
CID 83189380
1-[2-(2-ethylphenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine
CID 83189072
[2-(2-bromo-4-methylphenoxy)-4-methylpyrimidin-5-yl]methanamine
CID 83188696
N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 107660821
1-[2-(3,5-dimethoxyphenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine
CID 83185420
[2-(2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methanol
CID 83184031
[2-(4-bromo-2-chlorophenoxy)-4-methylpyrimidin-5-yl]methanamine
CID 83189144

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine (CID 83188917) is 1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine is CNCc1cnc(Oc2ccc(Cl)cc2Br)nc1C.
What is the InChIKey of 1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine?
The InChIKey is HKACUCZSTAEKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c1-8-9(6-16-2)7-17-13(18-8)19-12-4-3-10(15)5-11(12)14/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine?
1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine has a molecular weight of 342.62 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine is sourced from PubChem (CID 83188917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).