(E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one

C16H17N3O3 — CID 122161040

IUPAC(E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCCC(Oc2ccncn2)C1
InChIInChI=1S/C16H17N3O3/c20-16(6-5-13-4-2-10-21-13)19-9-1-3-14(11-19)22-15-7-8-17-12-18-15/h2,4-8,10,12,14H,1,3,9,11H2/b6-5+
InChIKeyFONQVUGLTAEBKF-AATRIKPKSA-N
MW299.33 g/mol
LogP2.15
Rot. Bonds4

About (E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one

(E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one (PubChem CID 122161040) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one
PubChem CID122161040
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCCC(Oc2ccncn2)C1
InChIInChI=1S/C16H17N3O3/c20-16(6-5-13-4-2-10-21-13)19-9-1-3-14(11-19)22-15-7-8-17-12-18-15/h2,4-8,10,12,14H,1,3,9,11H2/b6-5+
InChIKeyFONQVUGLTAEBKF-AATRIKPKSA-N
XLogP2.15
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.15
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 (E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one (CID 122161040) is (E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CCCC(Oc2ccncn2)C1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one?
The InChIKey is FONQVUGLTAEBKF-AATRIKPKSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-16(6-5-13-4-2-10-21-13)19-9-1-3-14(11-19)22-15-7-8-17-12-18-15/h2,4-8,10,12,14H,1,3,9,11H2/b6-5+.
What are the key properties of (E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one has a molecular weight of 299.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 122161040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).