(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal

C11H16N2O5 — CID 159995900

IUPAC(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal
SMILESCC[C@@H](C=O)O[C@H](COC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O5/c1-3-8(6-14)18-10(7-17-2)13-5-4-9(15)12-11(13)16/h4-6,8,10H,3,7H2,1-2H3,(H,12,15,16)/t8-,10+/m0/s1
InChIKeyMNPBODGWRNTRHU-WCBMZHEXSA-N
MW256.26 g/mol
LogP-0.32
Rot. Bonds7

About (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal

(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal (PubChem CID 159995900) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal
PubChem CID159995900
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal
SMILESCC[C@@H](C=O)O[C@H](COC)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C11H16N2O5/c1-3-8(6-14)18-10(7-17-2)13-5-4-9(15)12-11(13)16/h4-6,8,10H,3,7H2,1-2H3,(H,12,15,16)/t8-,10+/m0/s1
InChIKeyMNPBODGWRNTRHU-WCBMZHEXSA-N
XLogP-0.32
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxypropyl)pyrimidine-2,4-dione
CID 123872593
1-[1-(2-hydroxyethoxy)-2-methoxyethyl]pyrimidine-2,4-dione
CID 167508864
1-[(1R)-1-[(2S)-1-methoxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 174092745
1-pentan-3-ylpyrimidine-2,4-dione
CID 91224356
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione
CID 170179484
1-[(1R)-1-[(E,2R)-4-dimethoxyphosphoryl-1-(2-hydroxyethoxy)but-3-en-2-yl]oxy-2-hydroxyethyl]pyrimidine-2,4-dione
CID 163767382
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal
CID 130311727
[2-(2,4-dioxopyrimidin-1-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 160757175
1-[1-[(3S)-1-hydroxy-2-methoxypentan-3-yl]oxyethyl]pyrimidine-2,4-dione
CID 173465401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal?
The IUPAC name of (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal (CID 159995900) is (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal.
What is the SMILES notation for (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal?
The canonical SMILES for (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal is CC[C@@H](C=O)O[C@H](COC)n1ccc(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal?
The InChIKey is MNPBODGWRNTRHU-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-3-8(6-14)18-10(7-17-2)13-5-4-9(15)12-11(13)16/h4-6,8,10H,3,7H2,1-2H3,(H,12,15,16)/t8-,10+/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal?
(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal has a molecular weight of 256.26 g/mol, XLogP of -0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-methoxyethoxy]butanal is sourced from PubChem (CID 159995900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).