[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate

C16H18N2O7 — CID 166684380

IUPAC[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate
SMILESO=C(OCC(OC(CO)CO)n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H18N2O7/c19-8-12(9-20)25-14(18-7-6-13(21)17-16(18)23)10-24-15(22)11-4-2-1-3-5-11/h1-7,12,14,19-20H,8-10H2,(H,17,21,23)
InChIKeyLFGNKTIEPFHRER-UHFFFAOYSA-N
MW350.33 g/mol
LogP-0.74
Rot. Bonds8

About [2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate

[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate (PubChem CID 166684380) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is [2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate.

Molecular Properties

Compound Name[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate
PubChem CID166684380
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate
SMILESO=C(OCC(OC(CO)CO)n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H18N2O7/c19-8-12(9-20)25-14(18-7-6-13(21)17-16(18)23)10-24-15(22)11-4-2-1-3-5-11/h1-7,12,14,19-20H,8-10H2,(H,17,21,23)
InChIKeyLFGNKTIEPFHRER-UHFFFAOYSA-N
XLogP-0.74
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,4-dioxopyrimidin-1-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 160757175
[(2R)-2-[(1S)-1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate
CID 7044802
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
[(2R)-2-(4-acetamido-2-oxopyrimidin-1-yl)-2-[(2R)-1-hydroxybutan-2-yl]oxyethyl] benzoate
CID 70904334
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
1-[(1R)-1-[(2S)-1-[hydroxy(2-hydroxyethyl)phosphinothioyl]oxy-3-methoxypropan-2-yl]oxy-2-methoxyethyl]pyrimidine-2,4-dione
CID 170179484
[(1S,3R)-3-(2,4-dioxopyrimidin-1-yl)-1,3-dihydro-2-benzofuran-1-yl]methyl benzoate
CID 10546712
1-[1-(2-hydroxyethoxy)-2-methoxyethyl]pyrimidine-2,4-dione
CID 167508864
1-[1-(1-hydroxy-5-sulfanylpentan-2-yl)oxyethyl]pyrimidine-2,4-dione
CID 142535865
1-[1-(1-hydroxypent-4-yn-2-yloxy)ethyl]pyrimidine-2,4-dione
CID 144582240

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate?
The IUPAC name of [2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate (CID 166684380) is [2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate.
What is the SMILES notation for [2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate?
The canonical SMILES for [2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate is O=C(OCC(OC(CO)CO)n1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of [2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate?
The InChIKey is LFGNKTIEPFHRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c19-8-12(9-20)25-14(18-7-6-13(21)17-16(18)23)10-24-15(22)11-4-2-1-3-5-11/h1-7,12,14,19-20H,8-10H2,(H,17,21,23).
What are the key properties of [2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate?
[2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate has a molecular weight of 350.33 g/mol, XLogP of -0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dihydroxypropan-2-yloxy)-2-(2,4-dioxopyrimidin-1-yl)ethyl] benzoate is sourced from PubChem (CID 166684380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).