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

C25H26N4O3 — CID 108759655

IUPAC(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)c(OC)c1
InChIInChI=1S/C25H26N4O3/c1-31-21-10-8-20(23(16-21)32-2)9-11-25(30)29-14-12-28(13-15-29)24-17-22(26-18-27-24)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3/b11-9+
InChIKeyYANYEARGMMJMMF-PKNBQFBNSA-N
MW430.51 g/mol
LogP3.52
Rot. Bonds6

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

(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 108759655) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID108759655
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)c(OC)c1
InChIInChI=1S/C25H26N4O3/c1-31-21-10-8-20(23(16-21)32-2)9-11-25(30)29-14-12-28(13-15-29)24-17-22(26-18-27-24)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3/b11-9+
InChIKeyYANYEARGMMJMMF-PKNBQFBNSA-N
XLogP3.52
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 71960841
1-(azepan-1-yl)-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 102603138
2-(2-methoxyphenoxy)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90516931
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 75910349
N-(2,4-dimethoxyphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103898
N-(2-methoxyphenyl)-4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 53103891
(E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 108766951
(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 121060149
(3,5-dimethylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 90516881
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 2597877
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108736692

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 108759655) is (E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCN(c3cc(-c4ccccc4)ncn3)CC2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is YANYEARGMMJMMF-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-31-21-10-8-20(23(16-21)32-2)9-11-25(30)29-14-12-28(13-15-29)24-17-22(26-18-27-24)19-6-4-3-5-7-19/h3-11,16-18H,12-15H2,1-2H3/b11-9+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 430.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108759655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).