[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

C33H32FN3O7 — CID 170167606

IUPAC[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1C(n2ccc(NC(=O)c3ccccc3)nc2=O)OC(CF)(COCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H32FN3O7/c1-23(38)43-28-29(42-20-25-13-7-3-8-14-25)33(21-34,22-41-19-24-11-5-2-6-12-24)44-31(28)37-18-17-27(36-32(37)40)35-30(39)26-15-9-4-10-16-26/h2-18,28-29,31H,19-22H2,1H3,(H,35,36,39,40)
InChIKeyCXKBJKAODCZSFS-UHFFFAOYSA-N
MW601.63 g/mol
LogP4.47
Rot. Bonds12

About [2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 170167606) has the molecular formula C33H32FN3O7 and a molecular weight of 601.63 g/mol. Its IUPAC name is [2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID170167606
Molecular FormulaC33H32FN3O7
Molecular Weight601.63 g/mol
Exact Mass601.22
IUPAC Name[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)OC1C(n2ccc(NC(=O)c3ccccc3)nc2=O)OC(CF)(COCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C33H32FN3O7/c1-23(38)43-28-29(42-20-25-13-7-3-8-14-25)33(21-34,22-41-19-24-11-5-2-6-12-24)44-31(28)37-18-17-27(36-32(37)40)35-30(39)26-15-9-4-10-16-26/h2-18,28-29,31H,19-22H2,1H3,(H,35,36,39,40)
InChIKeyCXKBJKAODCZSFS-UHFFFAOYSA-N
XLogP4.47
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S,3S,4R,5R)-4-acetyloxy-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-2-yl]methyl acetate
CID 20610781
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543
1-[(2R,3R,4R,5R)-3-chloro-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-4-[[(4-methoxyphenyl)-diphenylmethyl]amino]pyrimidin-2-one
CID 175677943
[(2S,3S,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4,5-dihydroxyoxan-3-yl] acetate
CID 52916570
[(2R,3R,3aR,6R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-6-butoxy-3a-phenylmethoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl] acetate
CID 71114430
[(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate
CID 11285222
[(3aR,6S,7S,7aR)-6-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 52916449
N-[1-[(2R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 102169154
N-[1-[(2R,3S,4R,5R)-4-benzyl-3-fluoro-4-hydroxy-3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 67439670
1-[(2R,3S,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122516438
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate
CID 11629259

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 170167606) is [2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)OC1C(n2ccc(NC(=O)c3ccccc3)nc2=O)OC(CF)(COCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is CXKBJKAODCZSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O7/c1-23(38)43-28-29(42-20-25-13-7-3-8-14-25)33(21-34,22-41-19-24-11-5-2-6-12-24)44-31(28)37-18-17-27(36-32(37)40)35-30(39)26-15-9-4-10-16-26/h2-18,28-29,31H,19-22H2,1H3,(H,35,36,39,40).
What are the key properties of [2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 601.63 g/mol, XLogP of 4.47, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzamido-2-oxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 170167606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).