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

C23H30N6O — CID 121031928

IUPAC(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C23H30N6O/c1-19-18-21(27-12-10-26(2)11-13-27)25-23(24-19)29-16-14-28(15-17-29)22(30)9-8-20-6-4-3-5-7-20/h3-9,18H,10-17H2,1-2H3/b9-8+
InChIKeyORAGJRFXQNBNNJ-CMDGGOBGSA-N
MW406.53 g/mol
LogP1.90
Rot. Bonds4

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

(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 121031928) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is (E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID121031928
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
SMILESCc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C23H30N6O/c1-19-18-21(27-12-10-26(2)11-13-27)25-23(24-19)29-16-14-28(15-17-29)22(30)9-8-20-6-4-3-5-7-20/h3-9,18H,10-17H2,1-2H3/b9-8+
InChIKeyORAGJRFXQNBNNJ-CMDGGOBGSA-N
XLogP1.90
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031857
(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
(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
(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
1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 71961267
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
2-(4-chlorophenyl)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121032003
2-(4-methoxyphenoxy)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 122333760
(E)-3-(4-methylphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759830
4-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 122333770

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one (CID 121031928) is (E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)n1.
What is the InChIKey of (E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ORAGJRFXQNBNNJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H30N6O/c1-19-18-21(27-12-10-26(2)11-13-27)25-23(24-19)29-16-14-28(15-17-29)22(30)9-8-20-6-4-3-5-7-20/h3-9,18H,10-17H2,1-2H3/b9-8+.
What are the key properties of (E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 406.53 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 121031928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).