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

C21H27N5O — CID 122346229

IUPAC(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCCNc1cc(C)nc(N2CCN(C(=O)/C=C/c3ccccc3C)CC2)n1
InChIInChI=1S/C21H27N5O/c1-4-22-19-15-17(3)23-21(24-19)26-13-11-25(12-14-26)20(27)10-9-18-8-6-5-7-16(18)2/h5-10,15H,4,11-14H2,1-3H3,(H,22,23,24)/b10-9+
InChIKeyYOUMVWIUKUHWET-MDZDMXLPSA-N
MW365.48 g/mol
LogP2.89
Rot. Bonds5

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

(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one (PubChem CID 122346229) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is (E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
PubChem CID122346229
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
SMILESCCNc1cc(C)nc(N2CCN(C(=O)/C=C/c3ccccc3C)CC2)n1
InChIInChI=1S/C21H27N5O/c1-4-22-19-15-17(3)23-21(24-19)26-13-11-25(12-14-26)20(27)10-9-18-8-6-5-7-16(18)2/h5-10,15H,4,11-14H2,1-3H3,(H,22,23,24)/b10-9+
InChIKeyYOUMVWIUKUHWET-MDZDMXLPSA-N
XLogP2.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.89
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

1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]propan-1-one
CID 18566443
(E)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 122351803
(3-bromophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566462
(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031758
(3,5-dimethylphenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 18566483
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122346166
(E)-1-[4-[4-(dimethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 122332886
2-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazine-1-carbonyl]chromen-4-one
CID 122346128
(E)-3-(2-methylphenyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341331
(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122348483
1-[4-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914983
[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 122346193

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one (CID 122346229) is (E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one is CCNc1cc(C)nc(N2CCN(C(=O)/C=C/c3ccccc3C)CC2)n1.
What is the InChIKey of (E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
The InChIKey is YOUMVWIUKUHWET-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H27N5O/c1-4-22-19-15-17(3)23-21(24-19)26-13-11-25(12-14-26)20(27)10-9-18-8-6-5-7-16(18)2/h5-10,15H,4,11-14H2,1-3H3,(H,22,23,24)/b10-9+.
What are the key properties of (E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one?
(E)-1-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one has a molecular weight of 365.48 g/mol, XLogP of 2.89, 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-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 122346229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).