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

C20H24N4O2 — CID 108755363

IUPAC(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(c3cc(C)ncn3)CC2)cc1
InChIInChI=1S/C20H24N4O2/c1-3-26-18-7-4-17(5-8-18)6-9-20(25)24-12-10-23(11-13-24)19-14-16(2)21-15-22-19/h4-9,14-15H,3,10-13H2,1-2H3/b9-6+
InChIKeyMDZSDAXGUVLSMD-RMKNXTFCSA-N
MW352.44 g/mol
LogP2.55
Rot. Bonds5

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

(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 108755363) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID108755363
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(c3cc(C)ncn3)CC2)cc1
InChIInChI=1S/C20H24N4O2/c1-3-26-18-7-4-17(5-8-18)6-9-20(25)24-12-10-23(11-13-24)19-14-16(2)21-15-22-19/h4-9,14-15H,3,10-13H2,1-2H3/b9-6+
InChIKeyMDZSDAXGUVLSMD-RMKNXTFCSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.55
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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Related Compounds

(E)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108755409
(E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755340
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 108754780
2-(4-ethoxyphenoxy)-1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121106901
1-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 121106979
(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-(4-ethoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 9495874
(E)-3-(2,4-dichlorophenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755343
(E)-1-(4-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 82043241
(E)-3-(4-ethoxyphenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 8922087

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 108755363) is (E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCN(c3cc(C)ncn3)CC2)cc1.
What is the InChIKey of (E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is MDZSDAXGUVLSMD-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-26-18-7-4-17(5-8-18)6-9-20(25)24-12-10-23(11-13-24)19-14-16(2)21-15-22-19/h4-9,14-15H,3,10-13H2,1-2H3/b9-6+.
What are the key properties of (E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 352.44 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108755363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).