4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid

C13H18FN3O5 — CID 69456008

IUPAC4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid
SMILESNCCC(Cn1c(=O)c(F)cn(C2CCCO2)c1=O)C(=O)O
InChIInChI=1S/C13H18FN3O5/c14-9-7-16(10-2-1-5-22-10)13(21)17(11(9)18)6-8(3-4-15)12(19)20/h7-8,10H,1-6,15H2,(H,19,20)
InChIKeyUDRJBKDQZIKALU-UHFFFAOYSA-N
MW315.30 g/mol
LogP-0.49
Rot. Bonds6

About 4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid

4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid (PubChem CID 69456008) has the molecular formula C13H18FN3O5 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid
PubChem CID69456008
Molecular FormulaC13H18FN3O5
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid
SMILESNCCC(Cn1c(=O)c(F)cn(C2CCCO2)c1=O)C(=O)O
InChIInChI=1S/C13H18FN3O5/c14-9-7-16(10-2-1-5-22-10)13(21)17(11(9)18)6-8(3-4-15)12(19)20/h7-8,10H,1-6,15H2,(H,19,20)
InChIKeyUDRJBKDQZIKALU-UHFFFAOYSA-N
XLogP-0.49
TPSA116.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid?
The IUPAC name of 4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid (CID 69456008) is 4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid.
What is the SMILES notation for 4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid?
The canonical SMILES for 4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid is NCCC(Cn1c(=O)c(F)cn(C2CCCO2)c1=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid?
The InChIKey is UDRJBKDQZIKALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O5/c14-9-7-16(10-2-1-5-22-10)13(21)17(11(9)18)6-8(3-4-15)12(19)20/h7-8,10H,1-6,15H2,(H,19,20).
What are the key properties of 4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid?
4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid has a molecular weight of 315.30 g/mol, XLogP of -0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 69456008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).