[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

C16H15BrFN3O3 — CID 126854620

IUPAC[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Oc3ncc(Br)cn3)C2)cc1F
InChIInChI=1S/C16H15BrFN3O3/c1-23-14-3-2-10(6-13(14)18)15(22)21-5-4-12(9-21)24-16-19-7-11(17)8-20-16/h2-3,6-8,12H,4-5,9H2,1H3
InChIKeyIPJWOPRGIRONGG-UHFFFAOYSA-N
MW396.22 g/mol
LogP2.68
Rot. Bonds4

About [3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 126854620) has the molecular formula C16H15BrFN3O3 and a molecular weight of 396.22 g/mol. Its IUPAC name is [3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID126854620
Molecular FormulaC16H15BrFN3O3
Molecular Weight396.22 g/mol
Exact Mass395.03
IUPAC Name[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(Oc3ncc(Br)cn3)C2)cc1F
InChIInChI=1S/C16H15BrFN3O3/c1-23-14-3-2-10(6-13(14)18)15(22)21-5-4-12(9-21)24-16-19-7-11(17)8-20-16/h2-3,6-8,12H,4-5,9H2,1H3
InChIKeyIPJWOPRGIRONGG-UHFFFAOYSA-N
XLogP2.68
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-fluoro-4-methoxyphenyl)-[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122160980
[3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 119100344
[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 138988329
(3-fluoro-4-methoxyphenyl)-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 129416784
(3-fluoro-4-methoxyphenyl)-[3-(6-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]methanone
CID 91627040
[3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 126852395
[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 126852304
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 121197580
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
(3-fluoro-4-methoxyphenyl)-(3-quinolin-2-yloxypyrrolidin-1-yl)methanone
CID 91815865
[3-[6-(dimethylamino)pyridazin-3-yl]oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 90639726
(3,4-dimethoxyphenyl)-[3-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122268015

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 126854620) is [3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(Oc3ncc(Br)cn3)C2)cc1F.
What is the InChIKey of [3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is IPJWOPRGIRONGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN3O3/c1-23-14-3-2-10(6-13(14)18)15(22)21-5-4-12(9-21)24-16-19-7-11(17)8-20-16/h2-3,6-8,12H,4-5,9H2,1H3.
What are the key properties of [3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 396.22 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromopyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 126854620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).