N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine

C17H14ClN3O2 — CID 56602455

IUPACN-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(Nc2cccc(Oc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C17H14ClN3O2/c1-22-16-8-9-19-17(21-16)20-13-5-3-7-15(11-13)23-14-6-2-4-12(18)10-14/h2-11H,1H3,(H,19,20,21)
InChIKeyXSTFMCXULYGLLZ-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.67
Rot. Bonds5

About N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine

N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine (PubChem CID 56602455) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine
PubChem CID56602455
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC NameN-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(Nc2cccc(Oc3cccc(Cl)c3)c2)n1
InChIInChI=1S/C17H14ClN3O2/c1-22-16-8-9-19-17(21-16)20-13-5-3-7-15(11-13)23-14-6-2-4-12(18)10-14/h2-11H,1H3,(H,19,20,21)
InChIKeyXSTFMCXULYGLLZ-UHFFFAOYSA-N
XLogP4.67
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine?
The IUPAC name of N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine (CID 56602455) is N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine?
The canonical SMILES for N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine is COc1ccnc(Nc2cccc(Oc3cccc(Cl)c3)c2)n1.
What is the InChIKey of N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine?
The InChIKey is XSTFMCXULYGLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-22-16-8-9-19-17(21-16)20-13-5-3-7-15(11-13)23-14-6-2-4-12(18)10-14/h2-11H,1H3,(H,19,20,21).
What are the key properties of N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine?
N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine has a molecular weight of 327.77 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenoxy)phenyl]-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 56602455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).