2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine

C13H13ClFN3O — CID 116689908

IUPAC2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
SMILESCNc1cc(C)nc(COc2cccc(Cl)c2F)n1
InChIInChI=1S/C13H13ClFN3O/c1-8-6-11(16-2)18-12(17-8)7-19-10-5-3-4-9(14)13(10)15/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyMBVMOTZYDKFKRM-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.20
Rot. Bonds4

About 2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine

2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine (PubChem CID 116689908) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
PubChem CID116689908
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
SMILESCNc1cc(C)nc(COc2cccc(Cl)c2F)n1
InChIInChI=1S/C13H13ClFN3O/c1-8-6-11(16-2)18-12(17-8)7-19-10-5-3-4-9(14)13(10)15/h3-6H,7H2,1-2H3,(H,16,17,18)
InChIKeyMBVMOTZYDKFKRM-UHFFFAOYSA-N
XLogP3.20
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-2-fluorophenoxy)methyl]-6-methyl-N-propylpyrimidin-4-amine
CID 116689913
2-[(2,3-difluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 80655015
2-[(2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 80654842
2-[(5-fluoro-2-methylphenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 102984950
2-[(2,4-difluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 80654762
N,6-dimethyl-2-[(3-methyl-2-nitrophenoxy)methyl]pyrimidin-4-amine
CID 80664084
2-[(2-butan-2-ylphenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 80663952
2-[(3,5-dichlorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 80653912
N,6-dimethyl-2-[(2-methyl-5-propan-2-ylphenoxy)methyl]pyrimidin-4-amine
CID 80664311
2-[(3-fluoro-4-methylphenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 107170521
2-[(3-tert-butylphenoxy)methyl]-N,6-dimethylpyrimidin-4-amine
CID 80663360
[2-[(2,4-dichlorophenoxy)methyl]-6-methylpyrimidin-4-yl]hydrazine
CID 80656343

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine?
The IUPAC name of 2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine (CID 116689908) is 2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine?
The canonical SMILES for 2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine is CNc1cc(C)nc(COc2cccc(Cl)c2F)n1.
What is the InChIKey of 2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine?
The InChIKey is MBVMOTZYDKFKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-8-6-11(16-2)18-12(17-8)7-19-10-5-3-4-9(14)13(10)15/h3-6H,7H2,1-2H3,(H,16,17,18).
What are the key properties of 2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine?
2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine has a molecular weight of 281.72 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenoxy)methyl]-N,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 116689908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).