2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine

C22H28N4O7 — CID 118747363

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine
SMILESCC1CCCN(Cc2ccnc(-c3cccnc3)n2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H20N4.C6H8O7/c1-13-4-3-9-20(11-13)12-15-6-8-18-16(19-15)14-5-2-7-17-10-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,5-8,10,13H,3-4,9,11-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNKJNOYOGOPQUMO-UHFFFAOYSA-N
MW460.49 g/mol
LogP1.52
Rot. Bonds8

About 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine

2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine (PubChem CID 118747363) has the molecular formula C22H28N4O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine
PubChem CID118747363
Molecular FormulaC22H28N4O7
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine
SMILESCC1CCCN(Cc2ccnc(-c3cccnc3)n2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H20N4.C6H8O7/c1-13-4-3-9-20(11-13)12-15-6-8-18-16(19-15)14-5-2-7-17-10-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,5-8,10,13H,3-4,9,11-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNKJNOYOGOPQUMO-UHFFFAOYSA-N
XLogP1.52
TPSA174.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

Tripelennamine Citrate
CID 197066
2-Hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine
CID 118747334
2-Hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol
CID 118747359
2-Hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-ol
CID 118747360
2-Hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine
CID 118747361
4-[(4-Ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118747387
2-Hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine
CID 118747394
4-[(4-Benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118747395
2-hydroxy-2-[2-oxo-2-[(3S)-3-(trifluoromethyl)-1-[4-[6-(trifluoromethyl)-2-pyridinyl]-6-[[2-(trifluoromethyl)-4-pyridinyl]amino]-1,3,5-triazin-2-yl]pyrrolidin-3-yl]oxyethyl]butanedioic acid
CID 175190006
Methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
CID 133398855
2-Hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrimidine
CID 172004158
1-(6-Propan-2-yl-2-pyridin-2-ylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 155900293

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine (CID 118747363) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine is CC1CCCN(Cc2ccnc(-c3cccnc3)n2)C1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine?
The InChIKey is NKJNOYOGOPQUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4.C6H8O7/c1-13-4-3-9-20(11-13)12-15-6-8-18-16(19-15)14-5-2-7-17-10-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h2,5-8,10,13H,3-4,9,11-12H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine has a molecular weight of 460.49 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 118747363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).