(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

C18H21N5O — CID 56784847

IUPAC(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3cccnc3)CC2)nc(C)n1
InChIInChI=1S/C18H21N5O/c1-14-12-17(21-15(2)20-14)22-8-10-23(11-9-22)18(24)6-5-16-4-3-7-19-13-16/h3-7,12-13H,8-11H2,1-2H3/b6-5+
InChIKeyZEGGDQLZFNYJFB-AATRIKPKSA-N
MW323.40 g/mol
LogP1.85
Rot. Bonds3

About (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one

(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 56784847) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
PubChem CID56784847
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3cccnc3)CC2)nc(C)n1
InChIInChI=1S/C18H21N5O/c1-14-12-17(21-15(2)20-14)22-8-10-23(11-9-22)18(24)6-5-16-4-3-7-19-13-16/h3-7,12-13H,8-11H2,1-2H3/b6-5+
InChIKeyZEGGDQLZFNYJFB-AATRIKPKSA-N
XLogP1.85
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
(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-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031928
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 43170452
1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
(E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759830
1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 71998340
(Z)-1-[4-(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 91818614
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961267

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one (CID 56784847) is (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is Cc1cc(N2CCN(C(=O)/C=C/c3cccnc3)CC2)nc(C)n1.
What is the InChIKey of (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is ZEGGDQLZFNYJFB-AATRIKPKSA-N. The full InChI is InChI=1S/C18H21N5O/c1-14-12-17(21-15(2)20-14)22-8-10-23(11-9-22)18(24)6-5-16-4-3-7-19-13-16/h3-7,12-13H,8-11H2,1-2H3/b6-5+.
What are the key properties of (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 323.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 56784847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).