(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C20H23F2N5O — CID 122351801

IUPAC(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCCNc1cc(N2CCN(C(=O)/C=C/c3cc(F)ccc3F)CC2)nc(C)n1
InChIInChI=1S/C20H23F2N5O/c1-3-23-18-13-19(25-14(2)24-18)26-8-10-27(11-9-26)20(28)7-4-15-12-16(21)5-6-17(15)22/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,24,25)/b7-4+
InChIKeyCQZSYHKPWVWLKH-QPJJXVBHSA-N
MW387.43 g/mol
LogP2.86
Rot. Bonds5

About (E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122351801) has the molecular formula C20H23F2N5O and a molecular weight of 387.43 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122351801
Molecular FormulaC20H23F2N5O
Molecular Weight387.43 g/mol
Exact Mass387.19
IUPAC Name(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCCNc1cc(N2CCN(C(=O)/C=C/c3cc(F)ccc3F)CC2)nc(C)n1
InChIInChI=1S/C20H23F2N5O/c1-3-23-18-13-19(25-14(2)24-18)26-8-10-27(11-9-26)20(28)7-4-15-12-16(21)5-6-17(15)22/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,24,25)/b7-4+
InChIKeyCQZSYHKPWVWLKH-QPJJXVBHSA-N
XLogP2.86
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.86
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)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 122351803
(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
(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
1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 122351688
(E)-3-(2,5-difluorophenyl)-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122324349
(E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341680
cyclopropyl-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122351619
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 122351720
(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
[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 122351605
N-ethyl-6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-2-methylpyrimidin-4-amine
CID 122351832

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 122351801) is (E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is CCNc1cc(N2CCN(C(=O)/C=C/c3cc(F)ccc3F)CC2)nc(C)n1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CQZSYHKPWVWLKH-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H23F2N5O/c1-3-23-18-13-19(25-14(2)24-18)26-8-10-27(11-9-26)20(28)7-4-15-12-16(21)5-6-17(15)22/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,24,25)/b7-4+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 387.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122351801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).