(E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

C20H24FN5O — CID 122351803

IUPAC(E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCCNc1cc(N2CCN(C(=O)/C=C/c3ccccc3F)CC2)nc(C)n1
InChIInChI=1S/C20H24FN5O/c1-3-22-18-14-19(24-15(2)23-18)25-10-12-26(13-11-25)20(27)9-8-16-6-4-5-7-17(16)21/h4-9,14H,3,10-13H2,1-2H3,(H,22,23,24)/b9-8+
InChIKeyDUZSQTVIDFGHQX-CMDGGOBGSA-N
MW369.44 g/mol
LogP2.72
Rot. Bonds5

About (E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one

(E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 122351803) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is (E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID122351803
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name(E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
SMILESCCNc1cc(N2CCN(C(=O)/C=C/c3ccccc3F)CC2)nc(C)n1
InChIInChI=1S/C20H24FN5O/c1-3-22-18-14-19(24-15(2)23-18)25-10-12-26(13-11-25)20(27)9-8-16-6-4-5-7-17(16)21/h4-9,14H,3,10-13H2,1-2H3,(H,22,23,24)/b9-8+
InChIKeyDUZSQTVIDFGHQX-CMDGGOBGSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122351801
(E)-3-(2-fluorophenyl)-1-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350443
(E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350027
1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 122351688
(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122346229
1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-diphenylethanone
CID 122351609
(E)-3-(2-fluorophenyl)-1-[4-(3-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 27041312
cyclopropyl-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122351619
(E)-3-(2-chlorophenyl)-1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122342356
(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 122332886
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 122351605
(E)-1-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122338087

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one (CID 122351803) is (E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one is CCNc1cc(N2CCN(C(=O)/C=C/c3ccccc3F)CC2)nc(C)n1.
What is the InChIKey of (E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is DUZSQTVIDFGHQX-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-3-22-18-14-19(24-15(2)23-18)25-10-12-26(13-11-25)20(27)9-8-16-6-4-5-7-17(16)21/h4-9,14H,3,10-13H2,1-2H3,(H,22,23,24)/b9-8+.
What are the key properties of (E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one?
(E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 369.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 122351803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).