1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane

C18H22FN3O — CID 166628525

IUPAC1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane
SMILESFc1ccc(CCOc2cc(N3CCCCCC3)ncn2)cc1
InChIInChI=1S/C18H22FN3O/c19-16-7-5-15(6-8-16)9-12-23-18-13-17(20-14-21-18)22-10-3-1-2-4-11-22/h5-8,13-14H,1-4,9-12H2
InChIKeyRHJIAKZINYMWQJ-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.62
Rot. Bonds5

About 1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane

1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane (PubChem CID 166628525) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane.

Molecular Properties

Compound Name1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane
PubChem CID166628525
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane
SMILESFc1ccc(CCOc2cc(N3CCCCCC3)ncn2)cc1
InChIInChI=1S/C18H22FN3O/c19-16-7-5-15(6-8-16)9-12-23-18-13-17(20-14-21-18)22-10-3-1-2-4-11-22/h5-8,13-14H,1-4,9-12H2
InChIKeyRHJIAKZINYMWQJ-UHFFFAOYSA-N
XLogP3.62
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane?
The IUPAC name of 1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane (CID 166628525) is 1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane.
What is the SMILES notation for 1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane?
The canonical SMILES for 1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane is Fc1ccc(CCOc2cc(N3CCCCCC3)ncn2)cc1.
What is the InChIKey of 1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane?
The InChIKey is RHJIAKZINYMWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c19-16-7-5-15(6-8-16)9-12-23-18-13-17(20-14-21-18)22-10-3-1-2-4-11-22/h5-8,13-14H,1-4,9-12H2.
What are the key properties of 1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane?
1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane has a molecular weight of 315.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(4-fluorophenyl)ethoxy]pyrimidin-4-yl]azepane is sourced from PubChem (CID 166628525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).