(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C24H25N5O — CID 121031758

IUPAC(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cc(Nc2ccccc2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C24H25N5O/c1-19-18-22(26-21-10-6-3-7-11-21)27-24(25-19)29-16-14-28(15-17-29)23(30)13-12-20-8-4-2-5-9-20/h2-13,18H,14-17H2,1H3,(H,25,26,27)/b13-12+
InChIKeyYZHHGLJXWSUUDP-OUKQBFOZSA-N
MW399.50 g/mol
LogP3.89
Rot. Bonds5

About (E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 121031758) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is (E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID121031758
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cc(Nc2ccccc2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C24H25N5O/c1-19-18-22(26-21-10-6-3-7-11-21)27-24(25-19)29-16-14-28(15-17-29)23(30)13-12-20-8-4-2-5-9-20/h2-13,18H,14-17H2,1H3,(H,25,26,27)/b13-12+
InChIKeyYZHHGLJXWSUUDP-OUKQBFOZSA-N
XLogP3.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.89
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

4-(4-anilino-6-methylpyrimidin-2-yl)-N-phenylpiperazine-1-carboxamide
CID 22585325
(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-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 122346340
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121031969
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346346
(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031928
1-[4-[4-methyl-6-(3-methylanilino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915025
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346585
[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-cyclohexylmethanone
CID 27477450
1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 121031763
(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122346229
2-(4-ethylsulfonylpiperazin-1-yl)-6-methyl-N-phenylpyrimidin-4-amine
CID 53093475

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 121031758) is (E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)n1.
What is the InChIKey of (E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is YZHHGLJXWSUUDP-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H25N5O/c1-19-18-22(26-21-10-6-3-7-11-21)27-24(25-19)29-16-14-28(15-17-29)23(30)13-12-20-8-4-2-5-9-20/h2-13,18H,14-17H2,1H3,(H,25,26,27)/b13-12+.
What are the key properties of (E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 399.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 121031758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).