4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

C21H16N4O3S — CID 162757169

IUPAC4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H16N4O3S/c1-13-19(29-18(24-13)12-28-21-22-10-3-11-23-21)17-5-2-4-16(25-17)14-6-8-15(9-7-14)20(26)27/h2-11H,12H2,1H3,(H,26,27)
InChIKeyNCXUTLXBGCBFGJ-UHFFFAOYSA-N
MW404.45 g/mol
LogP4.25
Rot. Bonds6

About 4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid

4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (PubChem CID 162757169) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
PubChem CID162757169
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid
SMILESCc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C21H16N4O3S/c1-13-19(29-18(24-13)12-28-21-22-10-3-11-23-21)17-5-2-4-16(25-17)14-6-8-15(9-7-14)20(26)27/h2-11H,12H2,1H3,(H,26,27)
InChIKeyNCXUTLXBGCBFGJ-UHFFFAOYSA-N
XLogP4.25
TPSA98.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US8759366, 4-{1-hydroxy-1-[5-(3-methyl-5-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}-phenyl)-1,3-thiazol-2-yl]ethyl}benzoic acid
CID 67432918
5-hydroxy-5-[5-[4-methyl-6-[(4-propan-2-yl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70977529
5-[5-[6-[(4-tert-butyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70977668
5-[5-[6-[(4-ethyl-2-pyridinyl)amino]-4-methyl-2-pyridinyl]-1,3-thiazol-2-yl]-5-hydroxy-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70977679
5-hydroxy-5-[5-[4-methyl-6-[(4-propyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70978079
5-hydroxy-5-[5-[4-methyl-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 71002235
(5R)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
CID 86766731
5-(4-Methylphenyl)-2-(piperidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-7-carboxylic acid
CID 4962025
4-{5-[4-({(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-2-(morpholin-4-yl)pyrimidin-5-yl]-4-methyl-1,3-thiazol-2-yl}-3-methylbenzoic acid
CID 72190298
(5S)-5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]-1,3-thiazol-2-yl]-6,7,8,9-tetrahydrobenzo[7]annulene-2-carboxylic acid
CID 86766732
US9969726, Example 80
CID 118577330
US20230348450, Example 54
CID 162757266

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid (CID 162757169) is 4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is Cc1nc(COc2ncccn2)sc1-c1cccc(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
The InChIKey is NCXUTLXBGCBFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-13-19(29-18(24-13)12-28-21-22-10-3-11-23-21)17-5-2-4-16(25-17)14-6-8-15(9-7-14)20(26)27/h2-11H,12H2,1H3,(H,26,27).
What are the key properties of 4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid?
4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid has a molecular weight of 404.45 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-methyl-2-(pyrimidin-2-yloxymethyl)-1,3-thiazol-5-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 162757169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).