methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate

C19H23BrN4O2 — CID 68727496

IUPACmethyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCc2ccc(Nc3ncc(Br)cn3)cc2)CC1
InChIInChI=1S/C19H23BrN4O2/c1-26-18(25)15-7-10-24(11-8-15)9-6-14-2-4-17(5-3-14)23-19-21-12-16(20)13-22-19/h2-5,12-13,15H,6-11H2,1H3,(H,21,22,23)
InChIKeyFWADNWUHTQGEEH-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.41
Rot. Bonds6

About methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate

methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate (PubChem CID 68727496) has the molecular formula C19H23BrN4O2 and a molecular weight of 419.32 g/mol. Its IUPAC name is methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate
PubChem CID68727496
Molecular FormulaC19H23BrN4O2
Molecular Weight419.32 g/mol
Exact Mass418.10
IUPAC Namemethyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(CCc2ccc(Nc3ncc(Br)cn3)cc2)CC1
InChIInChI=1S/C19H23BrN4O2/c1-26-18(25)15-7-10-24(11-8-15)9-6-14-2-4-17(5-3-14)23-19-21-12-16(20)13-22-19/h2-5,12-13,15H,6-11H2,1H3,(H,21,22,23)
InChIKeyFWADNWUHTQGEEH-UHFFFAOYSA-N
XLogP3.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(4-phenylbutyl)piperidine-4-carboxylate
CID 114334475
methyl 1-(2-pyridin-2-ylethyl)piperidine-4-carboxylate
CID 60648150
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CID 155156067
phenyl 1-(2-phenylethyl)piperidine-4-carboxylate
CID 102339946
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
ethyl 1-[2-(4-aminophenyl)ethyl]piperidine-4-carboxylate
CID 22668702
N-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]phenyl]-2-methoxyacetamide
CID 71989273
[(2S)-1-[2-[4-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]ethyl]pyrrolidin-2-yl] hydrogen carbonate
CID 67140927
1-[2-(4-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 9442958
1-(2-phenylethyl)-N-pyrimidin-2-ylpiperidine-4-carboxamide
CID 75479402
methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate
CID 23635363
methyl 1-[4-[1-(2-phenylethyl)piperidin-4-yl]oxybenzoyl]piperidine-4-carboxylate
CID 25385977

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate (CID 68727496) is methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate is COC(=O)C1CCN(CCc2ccc(Nc3ncc(Br)cn3)cc2)CC1.
What is the InChIKey of methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate?
The InChIKey is FWADNWUHTQGEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O2/c1-26-18(25)15-7-10-24(11-8-15)9-6-14-2-4-17(5-3-14)23-19-21-12-16(20)13-22-19/h2-5,12-13,15H,6-11H2,1H3,(H,21,22,23).
What are the key properties of methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate?
methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate has a molecular weight of 419.32 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-[(5-bromopyrimidin-2-yl)amino]phenyl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 68727496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).