4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine

C18H16FN3O — CID 3782684

IUPAC4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine
SMILESCC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccnc(N)n1
InChIInChI=1S/C18H16FN3O/c1-12(17-9-10-21-18(20)22-17)23-14-7-8-15(16(19)11-14)13-5-3-2-4-6-13/h2-12H,1H3,(H2,20,21,22)
InChIKeyBVYRKAQWNQTLLA-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.00
Rot. Bonds4

About 4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine

4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine (PubChem CID 3782684) has the molecular formula C18H16FN3O and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine
PubChem CID3782684
Molecular FormulaC18H16FN3O
Molecular Weight309.34 g/mol
Exact Mass309.13
IUPAC Name4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine
SMILESCC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccnc(N)n1
InChIInChI=1S/C18H16FN3O/c1-12(17-9-10-21-18(20)22-17)23-14-7-8-15(16(19)11-14)13-5-3-2-4-6-13/h2-12H,1H3,(H2,20,21,22)
InChIKeyBVYRKAQWNQTLLA-UHFFFAOYSA-N
XLogP4.00
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine (CID 3782684) is 4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine is CC(Oc1ccc(-c2ccccc2)c(F)c1)c1ccnc(N)n1.
What is the InChIKey of 4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine?
The InChIKey is BVYRKAQWNQTLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O/c1-12(17-9-10-21-18(20)22-17)23-14-7-8-15(16(19)11-14)13-5-3-2-4-6-13/h2-12H,1H3,(H2,20,21,22).
What are the key properties of 4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine?
4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine has a molecular weight of 309.34 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-4-phenylphenoxy)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 3782684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).