(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

C18H17N5O5 — CID 9269233

IUPAC(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H17N5O5/c24-17(21-6-8-22(9-7-21)18-19-4-1-5-20-18)3-2-13-10-15-16(28-12-27-15)11-14(13)23(25)26/h1-5,10-11H,6-9,12H2/b3-2+
InChIKeyUGARBMFDBNDHGL-NSCUHMNNSA-N
MW383.36 g/mol
LogP1.48
Rot. Bonds4

About (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 9269233) has the molecular formula C18H17N5O5 and a molecular weight of 383.36 g/mol. Its IUPAC name is (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
PubChem CID9269233
Molecular FormulaC18H17N5O5
Molecular Weight383.36 g/mol
Exact Mass383.12
IUPAC Name(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C18H17N5O5/c24-17(21-6-8-22(9-7-21)18-19-4-1-5-20-18)3-2-13-10-15-16(28-12-27-15)11-14(13)23(25)26/h1-5,10-11H,6-9,12H2/b3-2+
InChIKeyUGARBMFDBNDHGL-NSCUHMNNSA-N
XLogP1.48
TPSA110.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-(azepan-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9036654
ethyl 4-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 36860966
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226605
2-[4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]pyrimidine
CID 30450105
3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one
CID 69460035
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716491
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560815
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(2E,4E)-1-(4-pyrimidin-2-ylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 26758368

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one (CID 9269233) is (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is UGARBMFDBNDHGL-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H17N5O5/c24-17(21-6-8-22(9-7-21)18-19-4-1-5-20-18)3-2-13-10-15-16(28-12-27-15)11-14(13)23(25)26/h1-5,10-11H,6-9,12H2/b3-2+.
What are the key properties of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 383.36 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 9269233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).