(E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione

C20H22N4O4 — CID 167807871

IUPAC(E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione
SMILESCOc1ccc(C(=O)/C=C/C(=O)N2CCN(c3cc(OC)ncn3)CC2)cc1
InChIInChI=1S/C20H22N4O4/c1-27-16-5-3-15(4-6-16)17(25)7-8-20(26)24-11-9-23(10-12-24)18-13-19(28-2)22-14-21-18/h3-8,13-14H,9-12H2,1-2H3/b8-7+
InChIKeyIERWHMOHSILATO-BQYQJAHWSA-N
MW382.42 g/mol
LogP1.58
Rot. Bonds6

About (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione

(E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione (PubChem CID 167807871) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione
PubChem CID167807871
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name(E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione
SMILESCOc1ccc(C(=O)/C=C/C(=O)N2CCN(c3cc(OC)ncn3)CC2)cc1
InChIInChI=1S/C20H22N4O4/c1-27-16-5-3-15(4-6-16)17(25)7-8-20(26)24-11-9-23(10-12-24)18-13-19(28-2)22-14-21-18/h3-8,13-14H,9-12H2,1-2H3/b8-7+
InChIKeyIERWHMOHSILATO-BQYQJAHWSA-N
XLogP1.58
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione with MolForge

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Launch Full Analysis

Related Compounds

ethane;(E)-1-(4-methoxyphenyl)-4-piperazin-1-ylbut-2-ene-1,4-dione
CID 177039562
(3,5-dimethylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90516881
3-(furan-2-yl)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 71960841
[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875
(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699
N-(3,5-dimethylphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53010087
[4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 83285223
(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759655
(6-ethoxypyrimidin-4-yl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121167730
5-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 90516890
4-methoxy-6-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 155800641
(6-methoxy-3-pyridinyl)-[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122342965

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione?
The IUPAC name of (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione (CID 167807871) is (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione is COc1ccc(C(=O)/C=C/C(=O)N2CCN(c3cc(OC)ncn3)CC2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione?
The InChIKey is IERWHMOHSILATO-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-27-16-5-3-15(4-6-16)17(25)7-8-20(26)24-11-9-23(10-12-24)18-13-19(28-2)22-14-21-18/h3-8,13-14H,9-12H2,1-2H3/b8-7+.
What are the key properties of (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione?
(E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione has a molecular weight of 382.42 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-4-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]but-2-ene-1,4-dione is sourced from PubChem (CID 167807871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).