2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide

C20H23Cl2N3O6 — CID 56974544

IUPAC2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
SMILESCCc1cn([C@@H]2CC(O)[C@H](CNC(=O)C(C)Oc3ccc(Cl)cc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23Cl2N3O6/c1-3-11-9-25(20(29)24-19(11)28)17-7-14(26)16(31-17)8-23-18(27)10(2)30-15-5-4-12(21)6-13(15)22/h4-6,9-10,14,16-17,26H,3,7-8H2,1-2H3,(H,23,27)(H,24,28,29)/t10?,14?,16-,17-/m0/s1
InChIKeyUWSLGDQYIVTTGA-KVLXRWFLSA-N
MW472.33 g/mol
LogP1.64
Rot. Bonds7

About 2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide

2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide (PubChem CID 56974544) has the molecular formula C20H23Cl2N3O6 and a molecular weight of 472.33 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
PubChem CID56974544
Molecular FormulaC20H23Cl2N3O6
Molecular Weight472.33 g/mol
Exact Mass471.10
IUPAC Name2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
SMILESCCc1cn([C@@H]2CC(O)[C@H](CNC(=O)C(C)Oc3ccc(Cl)cc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23Cl2N3O6/c1-3-11-9-25(20(29)24-19(11)28)17-7-14(26)16(31-17)8-23-18(27)10(2)30-15-5-4-12(21)6-13(15)22/h4-6,9-10,14,16-17,26H,3,7-8H2,1-2H3,(H,23,27)(H,24,28,29)/t10?,14?,16-,17-/m0/s1
InChIKeyUWSLGDQYIVTTGA-KVLXRWFLSA-N
XLogP1.64
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.33
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 67926609
[(2S,5S)-2-[(E,4S)-4-(2,4-dichlorophenoxy)-3-oxopent-1-enyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 70400140
1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 57136416
3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 57166802
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-fluorobenzamide
CID 57002143
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-phenoxyacetamide
CID 5272855
[(2R,3R,4S,5R)-2-[[[(2R)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 22880828
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-9,10-dihydroanthracene-9-carboxamide
CID 5275938
(2S)-2-amino-N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-methylbutanamide
CID 14456607
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-10-methyl-9H-acridine-9-carboxamide
CID 5275942
[(2R,3R,4S)-2-[[[(2S)-2-(2,4-dichloro-5-methoxyphenoxy)propanoyl]amino]methyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl] (2R)-2-amino-3-deuterio-3-methylbutanoate
CID 139783828
(2S)-2-amino-N-[(2S,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]propanamide
CID 14515583

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide (CID 56974544) is 2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide is CCc1cn([C@@H]2CC(O)[C@H](CNC(=O)C(C)Oc3ccc(Cl)cc3Cl)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
The InChIKey is UWSLGDQYIVTTGA-KVLXRWFLSA-N. The full InChI is InChI=1S/C20H23Cl2N3O6/c1-3-11-9-25(20(29)24-19(11)28)17-7-14(26)16(31-17)8-23-18(27)10(2)30-15-5-4-12(21)6-13(15)22/h4-6,9-10,14,16-17,26H,3,7-8H2,1-2H3,(H,23,27)(H,24,28,29)/t10?,14?,16-,17-/m0/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide has a molecular weight of 472.33 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 56974544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).