(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

C18H20N4O — CID 896401

IUPAC(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H20N4O/c1-15-3-5-16(6-4-15)7-8-17(23)21-11-13-22(14-12-21)18-19-9-2-10-20-18/h2-10H,11-14H2,1H3/b8-7+
InChIKeyBFHXUAPMXWYDGK-BQYQJAHWSA-N
MW308.39 g/mol
LogP2.15
Rot. Bonds3

About (E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 896401) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID896401
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C18H20N4O/c1-15-3-5-16(6-4-15)7-8-17(23)21-11-13-22(14-12-21)18-19-9-2-10-20-18/h2-10H,11-14H2,1H3/b8-7+
InChIKeyBFHXUAPMXWYDGK-BQYQJAHWSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.15
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-(methoxymethoxy)phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 110498574
(E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)-3-thiophen-3-ylprop-2-en-1-one
CID 9168487
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 8023208
(E)-1-(4-aminopiperazin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 82365922
(E)-1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 868669
(E)-1-(4-acetyl-1,4-diazepan-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 134026519
(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 26758368
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
(E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759830

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 896401) is (E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is BFHXUAPMXWYDGK-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20N4O/c1-15-3-5-16(6-4-15)7-8-17(23)21-11-13-22(14-12-21)18-19-9-2-10-20-18/h2-10H,11-14H2,1H3/b8-7+.
What are the key properties of (E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(4-methylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 308.39 g/mol, XLogP of 2.15, 3 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-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 896401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).