(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

C22H27N5O — CID 121031857

IUPAC(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cc(N2CCCC2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C22H27N5O/c1-18-17-20(25-11-5-6-12-25)24-22(23-18)27-15-13-26(14-16-27)21(28)10-9-19-7-3-2-4-8-19/h2-4,7-10,17H,5-6,11-16H2,1H3/b10-9+
InChIKeyOKIFELZKZFCKON-MDZDMXLPSA-N
MW377.49 g/mol
LogP2.75
Rot. Bonds4

About (E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 121031857) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID121031857
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cc(N2CCCC2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C22H27N5O/c1-18-17-20(25-11-5-6-12-25)24-22(23-18)27-15-13-26(14-16-27)21(28)10-9-19-7-3-2-4-8-19/h2-4,7-10,17H,5-6,11-16H2,1H3/b10-9+
InChIKeyOKIFELZKZFCKON-MDZDMXLPSA-N
XLogP2.75
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
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-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031928
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 121090146
(E)-1-[4-(4-anilino-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031758
(E)-3-(4-chlorophenyl)-1-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122340087
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 121032012
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961267
(2-methylphenyl)-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047604
1-[4-[6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914844
(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56784847
4-methyl-6-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 112910193

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 121031857) is (E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1cc(N2CCCC2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)n1.
What is the InChIKey of (E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is OKIFELZKZFCKON-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H27N5O/c1-18-17-20(25-11-5-6-12-25)24-22(23-18)27-15-13-26(14-16-27)21(28)10-9-19-7-3-2-4-8-19/h2-4,7-10,17H,5-6,11-16H2,1H3/b10-9+.
What are the key properties of (E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 377.49 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 121031857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).