[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone

C18H21BrN4O2 — CID 67090176

IUPAC[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCCC[C@H]1CNc1ncc(Br)cn1
InChIInChI=1S/C18H21BrN4O2/c1-25-16-8-3-2-7-15(16)17(24)23-9-5-4-6-14(23)12-22-18-20-10-13(19)11-21-18/h2-3,7-8,10-11,14H,4-6,9,12H2,1H3,(H,20,21,22)/t14-/m0/s1
InChIKeyOWHHPZDIVRVWGK-AWEZNQCLSA-N
MW405.30 g/mol
LogP3.35
Rot. Bonds5

About [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone

[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 67090176) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
PubChem CID67090176
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1CCCC[C@H]1CNc1ncc(Br)cn1
InChIInChI=1S/C18H21BrN4O2/c1-25-16-8-3-2-7-15(16)17(24)23-9-5-4-6-14(23)12-22-18-20-10-13(19)11-21-18/h2-3,7-8,10-11,14H,4-6,9,12H2,1H3,(H,20,21,22)/t14-/m0/s1
InChIKeyOWHHPZDIVRVWGK-AWEZNQCLSA-N
XLogP3.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone with MolForge

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Related Compounds

[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 67090463
[2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 67090007
[2-(2-aminoethyl)piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 63755191
(2-ethylpiperidin-1-yl)-[2-[(2-methoxyphenyl)methylamino]pyrimidin-5-yl]methanone
CID 109257901
(2-methoxyphenyl)-[2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 20623537
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
(2-methoxyphenyl)-[(2R)-2-(sulfanylmethyl)pyrrolidin-1-yl]methanone
CID 59949488
(2-ethoxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63249422
(3-methoxy-4-pyridinyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 105064068
1-[2-[[(5-methoxypyrimidin-2-yl)amino]methyl]piperidin-1-yl]propan-1-one
CID 166977898
[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)azepan-1-yl]-(2-methoxyphenyl)methanone
CID 91909231
(4-bromo-2-methoxyphenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 116639440

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone (CID 67090176) is [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1CCCC[C@H]1CNc1ncc(Br)cn1.
What is the InChIKey of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is OWHHPZDIVRVWGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-25-16-8-3-2-7-15(16)17(24)23-9-5-4-6-14(23)12-22-18-20-10-13(19)11-21-18/h2-3,7-8,10-11,14H,4-6,9,12H2,1H3,(H,20,21,22)/t14-/m0/s1.
What are the key properties of [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone?
[(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 405.30 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(5-bromopyrimidin-2-yl)amino]methyl]piperidin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 67090176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).