(E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

C17H17FN4O — CID 2707498

IUPAC(E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H17FN4O/c18-15-4-1-3-14(13-15)5-6-16(23)21-9-11-22(12-10-21)17-19-7-2-8-20-17/h1-8,13H,9-12H2/b6-5+
InChIKeyXCYSHIRSTAZRKR-AATRIKPKSA-N
MW312.35 g/mol
LogP1.98
Rot. Bonds3

About (E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 2707498) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID2707498
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC Name(E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(F)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H17FN4O/c18-15-4-1-3-14(13-15)5-6-16(23)21-9-11-22(12-10-21)17-19-7-2-8-20-17/h1-8,13H,9-12H2/b6-5+
InChIKeyXCYSHIRSTAZRKR-AATRIKPKSA-N
XLogP1.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 2707498) is (E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cccc(F)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is XCYSHIRSTAZRKR-AATRIKPKSA-N. The full InChI is InChI=1S/C17H17FN4O/c18-15-4-1-3-14(13-15)5-6-16(23)21-9-11-22(12-10-21)17-19-7-2-8-20-17/h1-8,13H,9-12H2/b6-5+.
What are the key properties of (E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 312.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 2707498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).