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

C20H23Cl2N3O6 — CID 57166802

IUPAC3-(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)CCOc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23Cl2N3O6/c1-2-11-10-25(20(29)24-19(11)28)17-8-14(26)15(31-17)9-23-16(27)6-7-30-18-12(21)4-3-5-13(18)22/h3-5,10,14-15,17,26H,2,6-9H2,1H3,(H,23,27)(H,24,28,29)/t14?,15-,17-/m0/s1
InChIKeyVMAHYOGICIXAEW-ZWBSKUQPSA-N
MW472.33 g/mol
LogP1.64
Rot. Bonds8

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

3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide (PubChem CID 57166802) has the molecular formula C20H23Cl2N3O6 and a molecular weight of 472.33 g/mol. Its IUPAC name is 3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
PubChem CID57166802
Molecular FormulaC20H23Cl2N3O6
Molecular Weight472.33 g/mol
Exact Mass471.10
IUPAC Name3-(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)CCOc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23Cl2N3O6/c1-2-11-10-25(20(29)24-19(11)28)17-8-14(26)15(31-17)9-23-16(27)6-7-30-18-12(21)4-3-5-13(18)22/h3-5,10,14-15,17,26H,2,6-9H2,1H3,(H,23,27)(H,24,28,29)/t14?,15-,17-/m0/s1
InChIKeyVMAHYOGICIXAEW-ZWBSKUQPSA-N
XLogP1.64
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
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

5-(2,6-dichlorophenoxy)-N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]pentanamide
CID 18633435
(2S)-2-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 67926609
N-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-phenoxyacetamide
CID 5272855
N-[[(2S,5S)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-(2,6-dichlorophenyl)acetamide
CID 56993016
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-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]benzamide
CID 57058563
N-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]butanamide
CID 90669226
N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]-2-fluorobenzamide
CID 57002143
2-(2,4-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide
CID 56974544
2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid
CID 55299890
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
2-[carboxymethyl-[11-[[11-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylamino]-11-oxoundecyl]amino]-11-oxoundecyl]amino]acetic acid;hydrate
CID 55299889

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
The IUPAC name of 3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide (CID 57166802) is 3-(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 3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
The canonical SMILES for 3-(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)CCOc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O.
What is the InChIKey of 3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
The InChIKey is VMAHYOGICIXAEW-ZWBSKUQPSA-N. The full InChI is InChI=1S/C20H23Cl2N3O6/c1-2-11-10-25(20(29)24-19(11)28)17-8-14(26)15(31-17)9-23-16(27)6-7-30-18-12(21)4-3-5-13(18)22/h3-5,10,14-15,17,26H,2,6-9H2,1H3,(H,23,27)(H,24,28,29)/t14?,15-,17-/m0/s1.
What are the key properties of 3-(2,6-dichlorophenoxy)-N-[[(2S,5S)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]propanamide?
3-(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, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(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 57166802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).