[2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate

C16H18N2O7 — CID 3238902

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

About [2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate

[2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate (PubChem CID 3238902) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is [2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate.

Molecular Properties

Compound Name[2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate
PubChem CID3238902
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Name[2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate
SMILESO=C(OCC(CO)OC(CO)n1ccc(=O)[nH]c1=O)c1ccccc1
InChIInChI=1S/C16H18N2O7/c19-8-12(10-24-15(22)11-4-2-1-3-5-11)25-14(9-20)18-7-6-13(21)17-16(18)23/h1-7,12,14,19-20H,8-10H2,(H,17,21,23)
InChIKeyHDTLWCVZHVXBGX-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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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate?
The IUPAC name of [2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate (CID 3238902) is [2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate.
What is the SMILES notation for [2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate?
The canonical SMILES for [2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate is O=C(OCC(CO)OC(CO)n1ccc(=O)[nH]c1=O)c1ccccc1.
What is the InChIKey of [2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate?
The InChIKey is HDTLWCVZHVXBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c19-8-12(10-24-15(22)11-4-2-1-3-5-11)25-14(9-20)18-7-6-13(21)17-16(18)23/h1-7,12,14,19-20H,8-10H2,(H,17,21,23).
What are the key properties of [2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate?
[2-[1-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] 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-(2,4-dioxopyrimidin-1-yl)-2-hydroxyethoxy]-3-hydroxypropyl] benzoate is sourced from PubChem (CID 3238902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).