2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid

C22H23ClN4O5 — CID 159462511

IUPAC2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
SMILESC[C@H]1CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)CCO1
InChIInChI=1S/C22H23ClN4O5/c1-13-11-27(5-6-31-13)22-24-10-16(23)17(25-22)8-14-3-4-18-15(7-14)9-19(21(30)26(18)2)32-12-20(28)29/h3-4,7,9-10,13H,5-6,8,11-12H2,1-2H3,(H,28,29)/t13-/m0/s1
InChIKeyLUTOLJVZISZEEK-ZDUSSCGKSA-N
MW458.90 g/mol
LogP2.26
Rot. Bonds6

About 2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid

2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid (PubChem CID 159462511) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
PubChem CID159462511
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
SMILESC[C@H]1CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)CCO1
InChIInChI=1S/C22H23ClN4O5/c1-13-11-27(5-6-31-13)22-24-10-16(23)17(25-22)8-14-3-4-18-15(7-14)9-19(21(30)26(18)2)32-12-20(28)29/h3-4,7,9-10,13H,5-6,8,11-12H2,1-2H3,(H,28,29)/t13-/m0/s1
InChIKeyLUTOLJVZISZEEK-ZDUSSCGKSA-N
XLogP2.26
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[[5-chloro-2-(3-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 160904891
2-[6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 158128741
2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 148759191
2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N,N-dimethylacetamide
CID 158803482
2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid;2-(dimethylamino)ethanol;2-(dimethylamino)ethyl 2-[6-[[5-chloro-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetate;methane
CID 162123860
2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]amino]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 165380040
2-[6-[[3-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 161315577
2-[6-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-pyridinyl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 157201457
2-[6-[[5-chloro-2-[3-(ethylcarbamoyl)piperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 135138077
2-[6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]methyl]-2-oxo-1-propan-2-ylquinolin-3-yl]oxy-N-methylacetamide
CID 159665371
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 159927973
2-[6-[[5-chloro-2-[(5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 135137908

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The IUPAC name of 2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid (CID 159462511) is 2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid is C[C@H]1CN(c2ncc(Cl)c(Cc3ccc4c(c3)cc(OCC(=O)O)c(=O)n4C)n2)CCO1.
What is the InChIKey of 2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
The InChIKey is LUTOLJVZISZEEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-13-11-27(5-6-31-13)22-24-10-16(23)17(25-22)8-14-3-4-18-15(7-14)9-19(21(30)26(18)2)32-12-20(28)29/h3-4,7,9-10,13H,5-6,8,11-12H2,1-2H3,(H,28,29)/t13-/m0/s1.
What are the key properties of 2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid?
2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid has a molecular weight of 458.90 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[5-chloro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid is sourced from PubChem (CID 159462511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).