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

C25H26N4O — CID 108759830

IUPAC(E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)cc1
InChIInChI=1S/C25H26N4O/c1-19-8-10-21(11-9-19)12-13-25(30)29-16-14-28(15-17-29)24-18-23(26-20(2)27-24)22-6-4-3-5-7-22/h3-13,18H,14-17H2,1-2H3/b13-12+
InChIKeyQGXWZONMKHZKET-OUKQBFOZSA-N
MW398.51 g/mol
LogP4.12
Rot. Bonds4

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

(E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 108759830) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID108759830
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name(E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)cc1
InChIInChI=1S/C25H26N4O/c1-19-8-10-21(11-9-19)12-13-25(30)29-16-14-28(15-17-29)24-18-23(26-20(2)27-24)22-6-4-3-5-7-22/h3-13,18H,14-17H2,1-2H3/b13-12+
InChIKeyQGXWZONMKHZKET-OUKQBFOZSA-N
XLogP4.12
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.12
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-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826
2-methyl-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108736910
(E)-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]-3-phenylprop-2-enenitrile
CID 108759837
1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 108736956
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-2-phenylprop-2-en-1-one
CID 108759839
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 896401
(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031857
(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56784847
(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031928
(3-chlorophenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759795
1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
CID 16876766
(E)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 108755409

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 108759830) is (E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(c3cc(-c4ccccc4)nc(C)n3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QGXWZONMKHZKET-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H26N4O/c1-19-8-10-21(11-9-19)12-13-25(30)29-16-14-28(15-17-29)24-18-23(26-20(2)27-24)22-6-4-3-5-7-22/h3-13,18H,14-17H2,1-2H3/b13-12+.
What are the key properties of (E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 398.51 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 108759830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).