(2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide

C20H23Cl2N3O6 — CID 67926609

IUPAC(2S)-2-(2,6-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@H](C)Oc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23Cl2N3O6/c1-3-11-9-25(20(29)24-19(11)28)16-7-14(26)15(31-16)8-23-18(27)10(2)30-17-12(21)5-4-6-13(17)22/h4-6,9-10,14-16,26H,3,7-8H2,1-2H3,(H,23,27)(H,24,28,29)/t10-,14?,15-,16-/m0/s1
InChIKeyJYOGMENDOSDERF-MXJPTARUSA-N
MW472.33 g/mol
LogP1.64
Rot. Bonds7

About (2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide

(2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide (PubChem CID 67926609) has the molecular formula C20H23Cl2N3O6 and a molecular weight of 472.33 g/mol. Its IUPAC name is (2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
PubChem CID67926609
Molecular FormulaC20H23Cl2N3O6
Molecular Weight472.33 g/mol
Exact Mass471.10
IUPAC Name(2S)-2-(2,6-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@H](C)Oc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23Cl2N3O6/c1-3-11-9-25(20(29)24-19(11)28)16-7-14(26)15(31-16)8-23-18(27)10(2)30-17-12(21)5-4-6-13(17)22/h4-6,9-10,14-16,26H,3,7-8H2,1-2H3,(H,23,27)(H,24,28,29)/t10-,14?,15-,16-/m0/s1
InChIKeyJYOGMENDOSDERF-MXJPTARUSA-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

2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 56974544
3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 57166802
5-(2,6-dichlorophenoxy)-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]pentanamide
CID 18633435
1-[(2S,5S)-5-[[(2,3-dichlorophenyl)methylamino]methyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 57136416
N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide
CID 56993016
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]-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
5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(4-phenylbutyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 54180454
[(2S,5S)-2-[(3S)-4-(2,6-dichlorophenyl)-3-hydroxybutyl]-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 70399280
1-[(2S,5S)-5-[(3S)-4-(2,6-dimethylphenyl)-3-hydroxybutyl]-4-hydroxyoxolan-2-yl]-5-ethylpyrimidine-2,4-dione
CID 67898057
(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 (2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide (CID 67926609) is (2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(2,6-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@H](C)Oc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
The InChIKey is JYOGMENDOSDERF-MXJPTARUSA-N. The full InChI is InChI=1S/C20H23Cl2N3O6/c1-3-11-9-25(20(29)24-19(11)28)16-7-14(26)15(31-16)8-23-18(27)10(2)30-17-12(21)5-4-6-13(17)22/h4-6,9-10,14-16,26H,3,7-8H2,1-2H3,(H,23,27)(H,24,28,29)/t10-,14?,15-,16-/m0/s1.
What are the key properties of (2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
(2S)-2-(2,6-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 (2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 67926609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).