[(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate

C18H19BrFN3O5 — CID 118262378

IUPAC[(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(Br)c(Nc3ccccc3O)nc2=O)C(F)[C@H]1OC(C)=O
InChIInChI=1S/C18H19BrFN3O5/c1-3-13-15(27-9(2)24)14(20)17(28-13)23-8-10(19)16(22-18(23)26)21-11-6-4-5-7-12(11)25/h4-8,13-15,17,25H,3H2,1-2H3,(H,21,22,26)/t13-,14?,15+,17-/m1/s1
InChIKeyVXZHZJBXQGEXNY-LFDXPVSYSA-N
MW456.27 g/mol
LogP3.03
Rot. Bonds5

About [(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate

[(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate (PubChem CID 118262378) has the molecular formula C18H19BrFN3O5 and a molecular weight of 456.27 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate
PubChem CID118262378
Molecular FormulaC18H19BrFN3O5
Molecular Weight456.27 g/mol
Exact Mass455.05
IUPAC Name[(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate
SMILESCC[C@H]1O[C@@H](n2cc(Br)c(Nc3ccccc3O)nc2=O)C(F)[C@H]1OC(C)=O
InChIInChI=1S/C18H19BrFN3O5/c1-3-13-15(27-9(2)24)14(20)17(28-13)23-8-10(19)16(22-18(23)26)21-11-6-4-5-7-12(11)25/h4-8,13-15,17,25H,3H2,1-2H3,(H,21,22,26)/t13-,14?,15+,17-/m1/s1
InChIKeyVXZHZJBXQGEXNY-LFDXPVSYSA-N
XLogP3.03
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 118262381
1-[(2R,3R,4R,5R)-4-acetyl-4-hydroxy-5-(1-hydroxy-2-oxopropyl)-3-methoxyoxolan-2-yl]-5-bromo-4-(2-hydroxyanilino)pyrimidin-2-one
CID 66792881
[(2R,5R)-3-acetyloxy-5-[5-bromo-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-4-fluorooxolan-2-yl]methyl acetate
CID 66795595
[(2R,3S,5R)-4-acetyloxy-2-ethyl-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-3-yl] acetate
CID 159365981
[(2R,4S,5R)-2-ethyl-4-fluoro-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 58287989
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[5-fluoro-2-oxo-4-(phenoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160203
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(ethoxycarbonylamino)-5-fluoro-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 101160199
[(2R,3R,4R)-5-(4-benzamido-5-iodo-2-oxopyrimidin-1-yl)-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041815
[(2R,3S,4S,5R)-4-acetyloxy-5-(4-benzamido-2-oxo-5-propylpyrimidin-1-yl)-3-bromooxolan-2-yl]methyl acetate
CID 67465679
1-[(2R,3R,4S,5R)-4-acetyl-3-fluoro-4-hydroxy-5-(1-hydroxy-2-oxopropyl)oxolan-2-yl]-5-bromo-4-(2,6-dihydroxyanilino)pyrimidin-2-one
CID 66792886
[(2R,3S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] acetate
CID 118262374
[(2R,4S,5R)-2-(5-bromo-2,4-dioxopyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate
CID 118149146

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate (CID 118262378) is [(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate is CC[C@H]1O[C@@H](n2cc(Br)c(Nc3ccccc3O)nc2=O)C(F)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate?
The InChIKey is VXZHZJBXQGEXNY-LFDXPVSYSA-N. The full InChI is InChI=1S/C18H19BrFN3O5/c1-3-13-15(27-9(2)24)14(20)17(28-13)23-8-10(19)16(22-18(23)26)21-11-6-4-5-7-12(11)25/h4-8,13-15,17,25H,3H2,1-2H3,(H,21,22,26)/t13-,14?,15+,17-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate?
[(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate has a molecular weight of 456.27 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[5-bromo-4-(2-hydroxyanilino)-2-oxopyrimidin-1-yl]-2-ethyl-4-fluorooxolan-3-yl] acetate is sourced from PubChem (CID 118262378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).