1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one

C19H21N3O3 — CID 154587199

IUPAC1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cccc(-c3cncnc3OC)c2)CC1
InChIInChI=1S/C19H21N3O3/c1-3-18(23)22-9-7-15(8-10-22)25-16-6-4-5-14(11-16)17-12-20-13-21-19(17)24-2/h3-6,11-13,15H,1,7-10H2,2H3
InChIKeyKORBBIZNLSCFOE-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.71
Rot. Bonds5

About 1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 154587199) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID154587199
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Oc2cccc(-c3cncnc3OC)c2)CC1
InChIInChI=1S/C19H21N3O3/c1-3-18(23)22-9-7-15(8-10-22)25-16-6-4-5-14(11-16)17-12-20-13-21-19(17)24-2/h3-6,11-13,15H,1,7-10H2,2H3
InChIKeyKORBBIZNLSCFOE-UHFFFAOYSA-N
XLogP2.71
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one (CID 154587199) is 1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cccc(-c3cncnc3OC)c2)CC1.
What is the InChIKey of 1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is KORBBIZNLSCFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-3-18(23)22-9-7-15(8-10-22)25-16-6-4-5-14(11-16)17-12-20-13-21-19(17)24-2/h3-6,11-13,15H,1,7-10H2,2H3.
What are the key properties of 1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 339.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methoxypyrimidin-5-yl)phenoxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154587199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).