2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid

C11H14FN3O5 — CID 71019130

IUPAC2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid
SMILESNC(=O)Cc1[nH]c(=O)n(CCCF)c(=O)c1CC(=O)O
InChIInChI=1S/C11H14FN3O5/c12-2-1-3-15-10(19)6(4-9(17)18)7(5-8(13)16)14-11(15)20/h1-5H2,(H2,13,16)(H,14,20)(H,17,18)
InChIKeyWYJNLQHQUGJGBX-UHFFFAOYSA-N
MW287.25 g/mol
LogP-1.45
Rot. Bonds7

About 2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid

2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid (PubChem CID 71019130) has the molecular formula C11H14FN3O5 and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid
PubChem CID71019130
Molecular FormulaC11H14FN3O5
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid
SMILESNC(=O)Cc1[nH]c(=O)n(CCCF)c(=O)c1CC(=O)O
InChIInChI=1S/C11H14FN3O5/c12-2-1-3-15-10(19)6(4-9(17)18)7(5-8(13)16)14-11(15)20/h1-5H2,(H2,13,16)(H,14,20)(H,17,18)
InChIKeyWYJNLQHQUGJGBX-UHFFFAOYSA-N
XLogP-1.45
TPSA135.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid (CID 71019130) is 2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid is NC(=O)Cc1[nH]c(=O)n(CCCF)c(=O)c1CC(=O)O.
What is the InChIKey of 2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid?
The InChIKey is WYJNLQHQUGJGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O5/c12-2-1-3-15-10(19)6(4-9(17)18)7(5-8(13)16)14-11(15)20/h1-5H2,(H2,13,16)(H,14,20)(H,17,18).
What are the key properties of 2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid?
2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid has a molecular weight of 287.25 g/mol, XLogP of -1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-amino-2-oxoethyl)-3-(3-fluoropropyl)-2,4-dioxo-1H-pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 71019130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).