(E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

C18H18Cl2N4O — CID 108755343

IUPAC(E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)ncn1
InChIInChI=1S/C18H18Cl2N4O/c1-13-10-17(22-12-21-13)23-6-8-24(9-7-23)18(25)5-3-14-2-4-15(19)11-16(14)20/h2-5,10-12H,6-9H2,1H3/b5-3+
InChIKeyBUKOQENQQDXOJB-HWKANZROSA-N
MW377.28 g/mol
LogP3.45
Rot. Bonds3

About (E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 108755343) has the molecular formula C18H18Cl2N4O and a molecular weight of 377.28 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID108755343
Molecular FormulaC18H18Cl2N4O
Molecular Weight377.28 g/mol
Exact Mass376.09
IUPAC Name(E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)ncn1
InChIInChI=1S/C18H18Cl2N4O/c1-13-10-17(22-12-21-13)23-6-8-24(9-7-23)18(25)5-3-14-2-4-15(19)11-16(14)20/h2-5,10-12H,6-9H2,1H3/b5-3+
InChIKeyBUKOQENQQDXOJB-HWKANZROSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 53.45
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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Related Compounds

(E)-3-(2,4-dichlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7974847
(E)-3-(2,4-dichlorophenyl)-1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 39073185
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122343559
(E)-3-(2,4-dichlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39286283
(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755363
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755340
(E)-3-(4-chlorophenyl)-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122343110
(E)-3-(2,4-dichlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 39161596
(E)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108755409
(2-chloro-6-fluorophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731836
2-(4-chlorophenoxy)-2-methyl-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108755262
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 108755343) is (E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is Cc1cc(N2CCN(C(=O)/C=C/c3ccc(Cl)cc3Cl)CC2)ncn1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BUKOQENQQDXOJB-HWKANZROSA-N. The full InChI is InChI=1S/C18H18Cl2N4O/c1-13-10-17(22-12-21-13)23-6-8-24(9-7-23)18(25)5-3-14-2-4-15(19)11-16(14)20/h2-5,10-12H,6-9H2,1H3/b5-3+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 377.28 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108755343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).