(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one

C18H19BrN4O2 — CID 170156466

IUPAC(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ncc(N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C18H19BrN4O2/c1-25-18-20-12-16(13-21-18)22-8-10-23(11-9-22)17(24)7-4-14-2-5-15(19)6-3-14/h2-7,12-13H,8-11H2,1H3/b7-4+
InChIKeyOLMNNCFOQBJMAD-QPJJXVBHSA-N
MW403.28 g/mol
LogP2.61
Rot. Bonds4

About (E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 170156466) has the molecular formula C18H19BrN4O2 and a molecular weight of 403.28 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID170156466
Molecular FormulaC18H19BrN4O2
Molecular Weight403.28 g/mol
Exact Mass402.07
IUPAC Name(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ncc(N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1
InChIInChI=1S/C18H19BrN4O2/c1-25-18-20-12-16(13-21-18)22-8-10-23(11-9-22)17(24)7-4-14-2-5-15(19)6-3-14/h2-7,12-13H,8-11H2,1H3/b7-4+
InChIKeyOLMNNCFOQBJMAD-QPJJXVBHSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.28
LogP ≤ 52.61
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)-3-(4-bromophenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 6014172
(E)-3-(4-bromophenyl)-1-[4-(5-methoxypyridine-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 171781232
3-(4-bromophenyl)-1-[4-[3-(4-bromophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 5058589
(E)-3-(4-bromophenyl)-1-[4-(6-methoxypyridine-3-carbonyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 170156184
(E)-3-(4-bromophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 5342193
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
(E)-3-(3-bromophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158904
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
(E)-3-(4-bromophenyl)-1-[4-(4-ethenylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 122434932
methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate
CID 166279815
(E)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 9158421
(E)-3-(4-methoxyphenyl)-1-[4-(5-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 71795067

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one (CID 170156466) is (E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one is COc1ncc(N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cn1.
What is the InChIKey of (E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OLMNNCFOQBJMAD-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H19BrN4O2/c1-25-18-20-12-16(13-21-18)22-8-10-23(11-9-22)17(24)7-4-14-2-5-15(19)6-3-14/h2-7,12-13H,8-11H2,1H3/b7-4+.
What are the key properties of (E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 403.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-1-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170156466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).