1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one

C18H19BrClN3O2 — CID 122259026

IUPAC1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one
SMILESO=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ncc(Br)cn2)C1
InChIInChI=1S/C18H19BrClN3O2/c19-14-10-21-18(22-11-14)25-16-5-2-8-23(12-16)17(24)7-6-13-3-1-4-15(20)9-13/h1,3-4,9-11,16H,2,5-8,12H2
InChIKeyPRDBNRWOKUFTQS-UHFFFAOYSA-N
MW424.73 g/mol
LogP3.90
Rot. Bonds5

About 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one

1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one (PubChem CID 122259026) has the molecular formula C18H19BrClN3O2 and a molecular weight of 424.73 g/mol. Its IUPAC name is 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one
PubChem CID122259026
Molecular FormulaC18H19BrClN3O2
Molecular Weight424.73 g/mol
Exact Mass423.03
IUPAC Name1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one
SMILESO=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ncc(Br)cn2)C1
InChIInChI=1S/C18H19BrClN3O2/c19-14-10-21-18(22-11-14)25-16-5-2-8-23(12-16)17(24)7-6-13-3-1-4-15(20)9-13/h1,3-4,9-11,16H,2,5-8,12H2
InChIKeyPRDBNRWOKUFTQS-UHFFFAOYSA-N
XLogP3.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.73
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
CID 122267241
[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 122258823
3-chloro-1-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]propan-1-one
CID 122259293
benzyl N-[2-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]carbamate
CID 122258979
(3-chlorophenyl)-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122259322
1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 122258729
1-(3-chlorophenyl)-3-[2-[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-2-oxoethyl]imidazolidin-2-one
CID 122259541
1-[3-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 122258750
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122256404
3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954
1-[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-3-phenylpropan-1-one
CID 122256256
3-(3-chlorophenyl)-1-[(3R)-3-(4-methoxyanilino)piperidin-1-yl]propan-1-one
CID 42240911

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one?
The IUPAC name of 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one (CID 122259026) is 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one is O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ncc(Br)cn2)C1.
What is the InChIKey of 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one?
The InChIKey is PRDBNRWOKUFTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN3O2/c19-14-10-21-18(22-11-14)25-16-5-2-8-23(12-16)17(24)7-6-13-3-1-4-15(20)9-13/h1,3-4,9-11,16H,2,5-8,12H2.
What are the key properties of 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one?
1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one has a molecular weight of 424.73 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromopyrimidin-2-yl)oxypiperidin-1-yl]-3-(3-chlorophenyl)propan-1-one is sourced from PubChem (CID 122259026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).