5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine

C17H20BrFN4O — CID 71857684

IUPAC5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine
SMILESFc1ccc(OCCN2CCC(Nc3ncc(Br)cn3)CC2)cc1
InChIInChI=1S/C17H20BrFN4O/c18-13-11-20-17(21-12-13)22-15-5-7-23(8-6-15)9-10-24-16-3-1-14(19)2-4-16/h1-4,11-12,15H,5-10H2,(H,20,21,22)
InChIKeyLXVBSSCSZAFUNV-UHFFFAOYSA-N
MW395.28 g/mol
LogP3.33
Rot. Bonds6

About 5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine

5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine (PubChem CID 71857684) has the molecular formula C17H20BrFN4O and a molecular weight of 395.28 g/mol. Its IUPAC name is 5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine
PubChem CID71857684
Molecular FormulaC17H20BrFN4O
Molecular Weight395.28 g/mol
Exact Mass394.08
IUPAC Name5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine
SMILESFc1ccc(OCCN2CCC(Nc3ncc(Br)cn3)CC2)cc1
InChIInChI=1S/C17H20BrFN4O/c18-13-11-20-17(21-12-13)22-15-5-7-23(8-6-15)9-10-24-16-3-1-14(19)2-4-16/h1-4,11-12,15H,5-10H2,(H,20,21,22)
InChIKeyLXVBSSCSZAFUNV-UHFFFAOYSA-N
XLogP3.33
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine (CID 71857684) is 5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine is Fc1ccc(OCCN2CCC(Nc3ncc(Br)cn3)CC2)cc1.
What is the InChIKey of 5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine?
The InChIKey is LXVBSSCSZAFUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN4O/c18-13-11-20-17(21-12-13)22-15-5-7-23(8-6-15)9-10-24-16-3-1-14(19)2-4-16/h1-4,11-12,15H,5-10H2,(H,20,21,22).
What are the key properties of 5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine?
5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine has a molecular weight of 395.28 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 71857684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).