N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine

C13H13ClFN3O — CID 116689543

IUPACN-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(Oc2cccc(Cl)c2F)nc1
InChIInChI=1S/C13H13ClFN3O/c1-2-16-6-9-7-17-13(18-8-9)19-11-5-3-4-10(14)12(11)15/h3-5,7-8,16H,2,6H2,1H3
InChIKeyDNADTVQNEBCZEA-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.17
Rot. Bonds5

About N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine

N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine (PubChem CID 116689543) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine
PubChem CID116689543
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC NameN-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(Oc2cccc(Cl)c2F)nc1
InChIInChI=1S/C13H13ClFN3O/c1-2-16-6-9-7-17-13(18-8-9)19-11-5-3-4-10(14)12(11)15/h3-5,7-8,16H,2,6H2,1H3
InChIKeyDNADTVQNEBCZEA-UHFFFAOYSA-N
XLogP3.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[6-(3-chloro-2-fluorophenoxy)-5-methyl-3-pyridinyl]methyl]ethanamine
CID 116689576
N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]cyclopropanamine
CID 116689598
N-[[2-chloro-6-(3-chloro-2-fluorophenoxy)phenyl]methyl]ethanamine
CID 116689563
N-[[4-(3-chloro-2-fluorophenoxy)-3-pyridinyl]methyl]ethanamine
CID 116690059
N-[[2-(2-fluoro-3-methylphenoxy)pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 107659623
N-[[6-(3-chloro-2-fluorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 116689574
N-[[6-(3-chloro-2-fluorophenoxy)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 116689533
N-[[2-(2-fluoro-3-methylphenoxy)pyrimidin-5-yl]methyl]propan-2-amine
CID 107659620
N-[[6-(2,3-dichlorophenoxy)-5-methyl-3-pyridinyl]methyl]ethanamine
CID 80635568
N-[[6-(3-chloro-2-fluorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 116689541
5-(bromomethyl)-2-(3-chloro-2-fluorophenoxy)pyridine
CID 107089215
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine (CID 116689543) is N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine is CCNCc1cnc(Oc2cccc(Cl)c2F)nc1.
What is the InChIKey of N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine?
The InChIKey is DNADTVQNEBCZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-2-16-6-9-7-17-13(18-8-9)19-11-5-3-4-10(14)12(11)15/h3-5,7-8,16H,2,6H2,1H3.
What are the key properties of N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine?
N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine has a molecular weight of 281.72 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chloro-2-fluorophenoxy)pyrimidin-5-yl]methyl]ethanamine is sourced from PubChem (CID 116689543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).