2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride

C19H24Cl2N4O3 — CID 171744450

IUPAC2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIInChI=1S/C19H23ClN4O3.ClH/c20-16-12-22-19(23-13-16)24-7-5-14(6-8-24)2-1-9-27-17-4-3-15(11-21-17)10-18(25)26;/h3-4,11-14H,1-2,5-10H2,(H,25,26);1H
InChIKeyBPSGLBMIKXIVOB-UHFFFAOYSA-N
MW427.33 g/mol
LogP3.65
Rot. Bonds8

About 2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride

2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride (PubChem CID 171744450) has the molecular formula C19H24Cl2N4O3 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride
PubChem CID171744450
Molecular FormulaC19H24Cl2N4O3
Molecular Weight427.33 g/mol
Exact Mass426.12
IUPAC Name2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)nc1
InChIInChI=1S/C19H23ClN4O3.ClH/c20-16-12-22-19(23-13-16)24-7-5-14(6-8-24)2-1-9-27-17-4-3-15(11-21-17)10-18(25)26;/h3-4,11-14H,1-2,5-10H2,(H,25,26);1H
InChIKeyBPSGLBMIKXIVOB-UHFFFAOYSA-N
XLogP3.65
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]acetic acid
CID 58415192
[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylphenyl]methanamine
CID 70929204
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[3-[4-hydroxy-3,3-bis(hydroxymethyl)butyl]azetidin-1-yl]ethanone
CID 165059659
2-[4-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethoxycarbonyl]-2-fluorophenyl]acetic acid;2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]ethyl 3-fluoro-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 165110951
1-[6-[4-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]butyl]-3-pyridinyl]propan-2-one
CID 165404491
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-fluorophenyl]-1-(1,4-diazepan-1-yl)ethanone
CID 171744289
N-[(2S)-3-amino-2-hydroxypropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 66982967
N-[2-(azetidin-3-yl)ethyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608063
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2-methyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 44610271
1-(azetidin-1-yl)-2-[6-[2-[(1S,2S)-2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-3-pyridinyl]ethanone
CID 118272398
N-(4-aminobutyl)-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608218
N-[(2S)-2-aminopropyl]-4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-dimethylbenzamide
CID 44608538

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride?
The IUPAC name of 2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride (CID 171744450) is 2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride is Cl.O=C(O)Cc1ccc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)nc1.
What is the InChIKey of 2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride?
The InChIKey is BPSGLBMIKXIVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O3.ClH/c20-16-12-22-19(23-13-16)24-7-5-14(6-8-24)2-1-9-27-17-4-3-15(11-21-17)10-18(25)26;/h3-4,11-14H,1-2,5-10H2,(H,25,26);1H.
What are the key properties of 2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride?
2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride has a molecular weight of 427.33 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-pyridinyl]acetic acid;hydrochloride is sourced from PubChem (CID 171744450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).