ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid

C24H30N4O9 — CID 171671712

IUPACethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC(=O)C1CCCN(Cc2ccnc(-c3ccccn3)n2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H22N4O2.C6H8O7/c1-2-24-18(23)14-6-5-11-22(12-14)13-15-8-10-20-17(21-15)16-7-3-4-9-19-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-10,14H,2,5-6,11-13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGOTVODCBMKWFOI-UHFFFAOYSA-N
MW518.52 g/mol
LogP1.07
Rot. Bonds10

About ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid

ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171671712) has the molecular formula C24H30N4O9 and a molecular weight of 518.52 g/mol. Its IUPAC name is ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Nameethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171671712
Molecular FormulaC24H30N4O9
Molecular Weight518.52 g/mol
Exact Mass518.20
IUPAC Nameethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCOC(=O)C1CCCN(Cc2ccnc(-c3ccccn3)n2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H22N4O2.C6H8O7/c1-2-24-18(23)14-6-5-11-22(12-14)13-15-8-10-20-17(21-15)16-7-3-4-9-19-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-10,14H,2,5-6,11-13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyGOTVODCBMKWFOI-UHFFFAOYSA-N
XLogP1.07
TPSA200.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Related Compounds

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ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
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(2-hydroxy-2-phenyl-2-pyridin-2-ylethyl) (3S)-1-ethylpiperidine-3-carboxylate
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CID 78787377
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CID 2846092
ethyl (3S)-1-[(8-hydroxyquinolin-5-yl)methyl]piperidine-3-carboxylate
CID 698137
ethyl (3S)-1-[[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylate
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CID 82135557
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171671712) is ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid is CCOC(=O)C1CCCN(Cc2ccnc(-c3ccccn3)n2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is GOTVODCBMKWFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.C6H8O7/c1-2-24-18(23)14-6-5-11-22(12-14)13-15-8-10-20-17(21-15)16-7-3-4-9-19-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-4,7-10,14H,2,5-6,11-13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid?
ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 518.52 g/mol, XLogP of 1.07, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171671712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).