(E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

C19H22N4O2 — CID 71795067

IUPAC(E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3ncncc3C)CC2)cc1
InChIInChI=1S/C19H22N4O2/c1-15-13-20-14-21-19(15)23-11-9-22(10-12-23)18(24)8-5-16-3-6-17(25-2)7-4-16/h3-8,13-14H,9-12H2,1-2H3/b8-5+
InChIKeySEDSIVGNVDVSRZ-VMPITWQZSA-N
MW338.41 g/mol
LogP2.16
Rot. Bonds4

About (E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 71795067) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID71795067
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3ncncc3C)CC2)cc1
InChIInChI=1S/C19H22N4O2/c1-15-13-20-14-21-19(15)23-11-9-22(10-12-23)18(24)8-5-16-3-6-17(25-2)7-4-16/h3-8,13-14H,9-12H2,1-2H3/b8-5+
InChIKeySEDSIVGNVDVSRZ-VMPITWQZSA-N
XLogP2.16
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.16
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)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-3-[4-(methoxymethoxy)phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 110498574
(E)-1-[4-(5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 16646691
1-(4-ethylpiperazin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3440273
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
tert-butyl 4-[3-(4-methoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 85437217
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
(E)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6007464
(2E,4E)-5-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
CID 139551866
(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755363
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 71795067) is (E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(c3ncncc3C)CC2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is SEDSIVGNVDVSRZ-VMPITWQZSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-15-13-20-14-21-19(15)23-11-9-22(10-12-23)18(24)8-5-16-3-6-17(25-2)7-4-16/h3-8,13-14H,9-12H2,1-2H3/b8-5+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 338.41 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71795067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).