1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane

C17H20FN3O — CID 56574045

IUPAC1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane
SMILESCC1CCCN(c2nccc(Oc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C17H20FN3O/c1-13-3-2-11-21(12-9-13)17-19-10-8-16(20-17)22-15-6-4-14(18)5-7-15/h4-8,10,13H,2-3,9,11-12H2,1H3
InChIKeyDMKRKBFKBQRESN-UHFFFAOYSA-N
MW301.37 g/mol
LogP4.03
Rot. Bonds3

About 1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane

1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane (PubChem CID 56574045) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane.

Molecular Properties

Compound Name1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane
PubChem CID56574045
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane
SMILESCC1CCCN(c2nccc(Oc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C17H20FN3O/c1-13-3-2-11-21(12-9-13)17-19-10-8-16(20-17)22-15-6-4-14(18)5-7-15/h4-8,10,13H,2-3,9,11-12H2,1H3
InChIKeyDMKRKBFKBQRESN-UHFFFAOYSA-N
XLogP4.03
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane?
The IUPAC name of 1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane (CID 56574045) is 1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane.
What is the SMILES notation for 1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane?
The canonical SMILES for 1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane is CC1CCCN(c2nccc(Oc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane?
The InChIKey is DMKRKBFKBQRESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-13-3-2-11-21(12-9-13)17-19-10-8-16(20-17)22-15-6-4-14(18)5-7-15/h4-8,10,13H,2-3,9,11-12H2,1H3.
What are the key properties of 1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane?
1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane has a molecular weight of 301.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenoxy)pyrimidin-2-yl]-4-methylazepane is sourced from PubChem (CID 56574045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).