1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone

C17H18BrClN4O2 — CID 154755220

IUPAC1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone
SMILESNc1nccc(C2CCCN(C(=O)COc3ccc(Br)cc3Cl)C2)n1
InChIInChI=1S/C17H18BrClN4O2/c18-12-3-4-15(13(19)8-12)25-10-16(24)23-7-1-2-11(9-23)14-5-6-21-17(20)22-14/h3-6,8,11H,1-2,7,9-10H2,(H2,20,21,22)
InChIKeyJMRZPBNIBHXTTI-UHFFFAOYSA-N
MW425.71 g/mol
LogP3.26
Rot. Bonds4

About 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone

1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone (PubChem CID 154755220) has the molecular formula C17H18BrClN4O2 and a molecular weight of 425.71 g/mol. Its IUPAC name is 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone
PubChem CID154755220
Molecular FormulaC17H18BrClN4O2
Molecular Weight425.71 g/mol
Exact Mass424.03
IUPAC Name1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone
SMILESNc1nccc(C2CCCN(C(=O)COc3ccc(Br)cc3Cl)C2)n1
InChIInChI=1S/C17H18BrClN4O2/c18-12-3-4-15(13(19)8-12)25-10-16(24)23-7-1-2-11(9-23)14-5-6-21-17(20)22-14/h3-6,8,11H,1-2,7,9-10H2,(H2,20,21,22)
InChIKeyJMRZPBNIBHXTTI-UHFFFAOYSA-N
XLogP3.26
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.71
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-methoxyethanone
CID 110254248
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(methylamino)ethanone
CID 110256085
1-[2-(4-bromo-2-chlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63030929
[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 124940557
[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 124940558
2-(2,4-dibromophenoxy)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403399
4-[1-(4-bromo-2-pyridinyl)piperidin-3-yl]pyrimidin-2-amine
CID 146142672
4-[2-(4-bromo-2-chlorophenoxy)acetyl]piperazin-2-one
CID 47006993
1-[(3R)-3-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
CID 95817631
2-(2,4-dibromophenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62373044
N-[1-[2-(2-chloro-4-methylphenoxy)acetyl]piperidin-3-yl]acetamide
CID 71968843
[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone
CID 124878814

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone?
The IUPAC name of 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone (CID 154755220) is 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone?
The canonical SMILES for 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone is Nc1nccc(C2CCCN(C(=O)COc3ccc(Br)cc3Cl)C2)n1.
What is the InChIKey of 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone?
The InChIKey is JMRZPBNIBHXTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN4O2/c18-12-3-4-15(13(19)8-12)25-10-16(24)23-7-1-2-11(9-23)14-5-6-21-17(20)22-14/h3-6,8,11H,1-2,7,9-10H2,(H2,20,21,22).
What are the key properties of 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone?
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone has a molecular weight of 425.71 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone is sourced from PubChem (CID 154755220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).