N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine

C14H14BrCl2N3O — CID 107660821

IUPACN-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(Oc2cc(Cl)c(Br)cc2Cl)nc1C
InChIInChI=1S/C14H14BrCl2N3O/c1-3-18-6-9-7-19-14(20-8(9)2)21-13-5-11(16)10(15)4-12(13)17/h4-5,7,18H,3,6H2,1-2H3
InChIKeyXIASTBWJSDEGFZ-UHFFFAOYSA-N
MW391.10 g/mol
LogP4.76
Rot. Bonds5

About N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine

N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine (PubChem CID 107660821) has the molecular formula C14H14BrCl2N3O and a molecular weight of 391.10 g/mol. Its IUPAC name is N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
PubChem CID107660821
Molecular FormulaC14H14BrCl2N3O
Molecular Weight391.10 g/mol
Exact Mass388.97
IUPAC NameN-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(Oc2cc(Cl)c(Br)cc2Cl)nc1C
InChIInChI=1S/C14H14BrCl2N3O/c1-3-18-6-9-7-19-14(20-8(9)2)21-13-5-11(16)10(15)4-12(13)17/h4-5,7,18H,3,6H2,1-2H3
InChIKeyXIASTBWJSDEGFZ-UHFFFAOYSA-N
XLogP4.76
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methanol
CID 107660009
N-[[2-(5-chloro-2-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 83189159
N-[[2-(2-fluoro-5-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 83189385
2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 107656699
N-[[2-[(2-ethyl-6-methyl-3-pyridinyl)oxy]-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 103175513
N-[[2-(3-bromo-5-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 83195724
1-[2-(2-bromo-4-chlorophenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine
CID 83188917
N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83189598
N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 107660992
N-[[2-(3-methoxyphenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 83189135
5-(chloromethyl)-2-(2,5-dichlorophenoxy)-4-methylpyrimidine
CID 83184065
[2-(4-bromo-2-chlorophenoxy)-4-methylpyrimidin-5-yl]methanamine
CID 83189144

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine (CID 107660821) is N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine is CCNCc1cnc(Oc2cc(Cl)c(Br)cc2Cl)nc1C.
What is the InChIKey of N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine?
The InChIKey is XIASTBWJSDEGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2N3O/c1-3-18-6-9-7-19-14(20-8(9)2)21-13-5-11(16)10(15)4-12(13)17/h4-5,7,18H,3,6H2,1-2H3.
What are the key properties of N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine?
N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine has a molecular weight of 391.10 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2,5-dichlorophenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine is sourced from PubChem (CID 107660821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).