2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide

C14H20BrN3O6 — CID 57153361

IUPAC2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
SMILESO=C(CBr)NCCCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H20BrN3O6/c15-5-11(21)16-3-1-2-8-6-18(14(23)17-13(8)22)12-4-9(20)10(7-19)24-12/h6,9-10,12,19-20H,1-5,7H2,(H,16,21)(H,17,22,23)/t9?,10-,12-/m0/s1
InChIKeyWTOINGDFSBIJAZ-CIZBPJNJSA-N
MW406.23 g/mol
LogP-1.38
Rot. Bonds7

About 2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide

2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide (PubChem CID 57153361) has the molecular formula C14H20BrN3O6 and a molecular weight of 406.23 g/mol. Its IUPAC name is 2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
PubChem CID57153361
Molecular FormulaC14H20BrN3O6
Molecular Weight406.23 g/mol
Exact Mass405.05
IUPAC Name2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
SMILESO=C(CBr)NCCCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H20BrN3O6/c15-5-11(21)16-3-1-2-8-6-18(14(23)17-13(8)22)12-4-9(20)10(7-19)24-12/h6,9-10,12,19-20H,1-5,7H2,(H,16,21)(H,17,22,23)/t9?,10-,12-/m0/s1
InChIKeyWTOINGDFSBIJAZ-CIZBPJNJSA-N
XLogP-1.38
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide
CID 57282848
N-butyl-2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetamide
CID 121487482
5-(2-bromoethyl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 22211374
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
5-(2-hydroxyethyl)-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71749030
5-(5-fluoropentyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 44568894
methyl 2-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 70567340
2-bromo-N-[[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 3065134
5-(2-bromoethyl)-1-[(2R,4S,5S)-5-(bromomethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 514818
2-bromo-N-[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 131843751
ethyl 2-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]acetate
CID 13023019
5-(diethylaminomethyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 131885942

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide?
The IUPAC name of 2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide (CID 57153361) is 2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide.
What is the SMILES notation for 2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide?
The canonical SMILES for 2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide is O=C(CBr)NCCCc1cn([C@@H]2CC(O)[C@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide?
The InChIKey is WTOINGDFSBIJAZ-CIZBPJNJSA-N. The full InChI is InChI=1S/C14H20BrN3O6/c15-5-11(21)16-3-1-2-8-6-18(14(23)17-13(8)22)12-4-9(20)10(7-19)24-12/h6,9-10,12,19-20H,1-5,7H2,(H,16,21)(H,17,22,23)/t9?,10-,12-/m0/s1.
What are the key properties of 2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide?
2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide has a molecular weight of 406.23 g/mol, XLogP of -1.38, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propyl]acetamide is sourced from PubChem (CID 57153361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).