(4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate

C9H14FN3O3 — CID 123626947

IUPAC(4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate
SMILESCCCC(=O)OCN1C=C(F)C(N)=NC1O
InChIInChI=1S/C9H14FN3O3/c1-2-3-7(14)16-5-13-4-6(10)8(11)12-9(13)15/h4,9,15H,2-3,5H2,1H3,(H2,11,12)
InChIKeyHTHAEISJNFFJGJ-UHFFFAOYSA-N
MW231.23 g/mol
LogP0.05
Rot. Bonds4

About (4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate

(4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate (PubChem CID 123626947) has the molecular formula C9H14FN3O3 and a molecular weight of 231.23 g/mol. Its IUPAC name is (4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate.

Molecular Properties

Compound Name(4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate
PubChem CID123626947
Molecular FormulaC9H14FN3O3
Molecular Weight231.23 g/mol
Exact Mass231.10
IUPAC Name(4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate
SMILESCCCC(=O)OCN1C=C(F)C(N)=NC1O
InChIInChI=1S/C9H14FN3O3/c1-2-3-7(14)16-5-13-4-6(10)8(11)12-9(13)15/h4,9,15H,2-3,5H2,1H3,(H2,11,12)
InChIKeyHTHAEISJNFFJGJ-UHFFFAOYSA-N
XLogP0.05
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate
CID 58166399
(4-Amino-5-fluoro-2-oxopyrimidin-1-yl)methyl 2,2-dimethylpropanoate
CID 58166456

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate?
The IUPAC name of (4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate (CID 123626947) is (4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate.
What is the SMILES notation for (4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate?
The canonical SMILES for (4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate is CCCC(=O)OCN1C=C(F)C(N)=NC1O.
What is the InChIKey of (4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate?
The InChIKey is HTHAEISJNFFJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O3/c1-2-3-7(14)16-5-13-4-6(10)8(11)12-9(13)15/h4,9,15H,2-3,5H2,1H3,(H2,11,12).
What are the key properties of (4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate?
(4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate has a molecular weight of 231.23 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate is sourced from PubChem (CID 123626947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).