(E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

C17H16Cl2N4O — CID 1002524

IUPAC(E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H16Cl2N4O/c18-14-3-1-4-15(19)13(14)5-6-16(24)22-9-11-23(12-10-22)17-20-7-2-8-21-17/h1-8H,9-12H2/b6-5+
InChIKeyVHOQWEUJKMWJCX-AATRIKPKSA-N
MW363.25 g/mol
LogP3.15
Rot. Bonds3

About (E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 1002524) has the molecular formula C17H16Cl2N4O and a molecular weight of 363.25 g/mol. Its IUPAC name is (E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID1002524
Molecular FormulaC17H16Cl2N4O
Molecular Weight363.25 g/mol
Exact Mass362.07
IUPAC Name(E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)cccc1Cl)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C17H16Cl2N4O/c18-14-3-1-4-15(19)13(14)5-6-16(24)22-9-11-23(12-10-22)17-20-7-2-8-21-17/h1-8H,9-12H2/b6-5+
InChIKeyVHOQWEUJKMWJCX-AATRIKPKSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.15
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-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 1002524) is (E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1c(Cl)cccc1Cl)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is VHOQWEUJKMWJCX-AATRIKPKSA-N. The full InChI is InChI=1S/C17H16Cl2N4O/c18-14-3-1-4-15(19)13(14)5-6-16(24)22-9-11-23(12-10-22)17-20-7-2-8-21-17/h1-8H,9-12H2/b6-5+.
What are the key properties of (E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 363.25 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-dichlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 1002524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).