2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one

C18H20BrClN4O3 — CID 60550124

IUPAC2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccnc(N2CCN(C(=O)C(C)Oc3ccc(Cl)cc3Br)CC2)n1
InChIInChI=1S/C18H20BrClN4O3/c1-12(27-15-4-3-13(20)11-14(15)19)17(25)23-7-9-24(10-8-23)18-21-6-5-16(22-18)26-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeySSBFACNBZMVGQZ-UHFFFAOYSA-N
MW455.74 g/mol
LogP3.02
Rot. Bonds5

About 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one

2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one (PubChem CID 60550124) has the molecular formula C18H20BrClN4O3 and a molecular weight of 455.74 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
PubChem CID60550124
Molecular FormulaC18H20BrClN4O3
Molecular Weight455.74 g/mol
Exact Mass454.04
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
SMILESCOc1ccnc(N2CCN(C(=O)C(C)Oc3ccc(Cl)cc3Br)CC2)n1
InChIInChI=1S/C18H20BrClN4O3/c1-12(27-15-4-3-13(20)11-14(15)19)17(25)23-7-9-24(10-8-23)18-21-6-5-16(22-18)26-2/h3-6,11-12H,7-10H2,1-2H3
InChIKeySSBFACNBZMVGQZ-UHFFFAOYSA-N
XLogP3.02
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.74
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one with MolForge

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Related Compounds

(2S)-2-(2,4-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 40599258
2-(2-bromo-4-chlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570407
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 46634903
(2R)-2-(2,5-dichlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 42561175
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 4981432
2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 46561528
(2S)-2-methoxy-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]butan-1-one
CID 95589754
(2R)-1-[4-(4-methoxypyrimidin-2-yl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
CID 95289879
(2S)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94669112
2-(2-bromo-4-chlorophenoxy)propanoyl chloride
CID 88743448
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-phenylmethanethione;hydrochloride
CID 22617971
2-(2,4-dichlorophenoxy)-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 18277916

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one (CID 60550124) is 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one is COc1ccnc(N2CCN(C(=O)C(C)Oc3ccc(Cl)cc3Br)CC2)n1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one?
The InChIKey is SSBFACNBZMVGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN4O3/c1-12(27-15-4-3-13(20)11-14(15)19)17(25)23-7-9-24(10-8-23)18-21-6-5-16(22-18)26-2/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one?
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one has a molecular weight of 455.74 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 60550124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).