2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone

C19H22BrN3O2 — CID 134161334

IUPAC2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone
SMILESCc1cc(OCC2CCN(C(=O)Cc3ccccc3Br)CC2)ncn1
InChIInChI=1S/C19H22BrN3O2/c1-14-10-18(22-13-21-14)25-12-15-6-8-23(9-7-15)19(24)11-16-4-2-3-5-17(16)20/h2-5,10,13,15H,6-9,11-12H2,1H3
InChIKeyOERYSQNVPOSRQB-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.41
Rot. Bonds5

About 2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone

2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone (PubChem CID 134161334) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone
PubChem CID134161334
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone
SMILESCc1cc(OCC2CCN(C(=O)Cc3ccccc3Br)CC2)ncn1
InChIInChI=1S/C19H22BrN3O2/c1-14-10-18(22-13-21-14)25-12-15-6-8-23(9-7-15)19(24)11-16-4-2-3-5-17(16)20/h2-5,10,13,15H,6-9,11-12H2,1H3
InChIKeyOERYSQNVPOSRQB-UHFFFAOYSA-N
XLogP3.41
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetylpiperidin-1-yl)-2-(2-bromophenyl)ethanone
CID 112536864
2-(2-methylphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 133300459
2-(2-bromophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002935
N-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methyl]-2-cyanoacetamide
CID 108922201
tert-butyl N-[3-[[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919459
2-(2-bromophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 83749694
1-[2-(2-bromophenyl)acetyl]-N-propylpiperidine-4-carboxamide
CID 113002415
1-(4-aminopiperidin-1-yl)-2-(2-methylphenyl)ethanone;hydrochloride
CID 119164426
2-(2-bromophenyl)-1-(4-cycloheptylpiperazin-1-yl)ethanone
CID 113074946
methyl 1-[2-(2-bromophenyl)acetyl]-3-oxopiperidine-4-carboxylate
CID 112535846
3-(2-bromophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119647509
2-[[(4S)-1-[2-(2-bromophenyl)acetyl]azepan-4-yl]-methylamino]acetic acid
CID 129399167

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone (CID 134161334) is 2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone is Cc1cc(OCC2CCN(C(=O)Cc3ccccc3Br)CC2)ncn1.
What is the InChIKey of 2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is OERYSQNVPOSRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-14-10-18(22-13-21-14)25-12-15-6-8-23(9-7-15)19(24)11-16-4-2-3-5-17(16)20/h2-5,10,13,15H,6-9,11-12H2,1H3.
What are the key properties of 2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone?
2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 404.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-[4-[(6-methylpyrimidin-4-yl)oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 134161334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).