[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C19H19BrN4O3 — CID 27957242

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H19BrN4O3/c20-16-4-1-3-15(13-16)5-6-18(26)27-14-17(25)23-9-11-24(12-10-23)19-21-7-2-8-22-19/h1-8,13H,9-12,14H2/b6-5+
InChIKeyPSKQHMZLJQVWFU-AATRIKPKSA-N
MW431.29 g/mol
LogP2.14
Rot. Bonds5

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 27957242) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID27957242
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H19BrN4O3/c20-16-4-1-3-15(13-16)5-6-18(26)27-14-17(25)23-9-11-24(12-10-23)19-21-7-2-8-22-19/h1-8,13H,9-12,14H2/b6-5+
InChIKeyPSKQHMZLJQVWFU-AATRIKPKSA-N
XLogP2.14
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.14
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

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8588053
methyl 4-[(E)-3-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]prop-1-enyl]benzoate
CID 8806245
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-methylthiophen-2-yl)prop-2-enoate
CID 8568157
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808503
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 4784363
3-(3-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 3477778
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 4-formylbenzoate
CID 9019726
[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
CID 4802335
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 34370661
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-methylcyclopropane-1-carboxylate
CID 51110303

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 27957242) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Br)c1)OCC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is PSKQHMZLJQVWFU-AATRIKPKSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c20-16-4-1-3-15(13-16)5-6-18(26)27-14-17(25)23-9-11-24(12-10-23)19-21-7-2-8-22-19/h1-8,13H,9-12,14H2/b6-5+.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 431.29 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 27957242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).