(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate

C9H12FN3O3 — CID 58166399

IUPAC(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate
SMILESCCCC(=O)OCn1cc(F)c(N)nc1=O
InChIInChI=1S/C9H12FN3O3/c1-2-3-7(14)16-5-13-4-6(10)8(11)12-9(13)15/h4H,2-3,5H2,1H3,(H2,11,12,15)
InChIKeyOPJWHBOZSXKLMW-UHFFFAOYSA-N
MW229.21 g/mol
LogP0.27
Rot. Bonds4

About (4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate

(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate (PubChem CID 58166399) has the molecular formula C9H12FN3O3 and a molecular weight of 229.21 g/mol. Its IUPAC name is (4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate.

Molecular Properties

Compound Name(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate
PubChem CID58166399
Molecular FormulaC9H12FN3O3
Molecular Weight229.21 g/mol
Exact Mass229.09
IUPAC Name(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate
SMILESCCCC(=O)OCn1cc(F)c(N)nc1=O
InChIInChI=1S/C9H12FN3O3/c1-2-3-7(14)16-5-13-4-6(10)8(11)12-9(13)15/h4H,2-3,5H2,1H3,(H2,11,12,15)
InChIKeyOPJWHBOZSXKLMW-UHFFFAOYSA-N
XLogP0.27
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-amino-5-fluoro-2-oxo-1(2H)-pyrimidinepropanoate
CID 704811
Pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138326
(4-Amino-5-fluoro-2-oxopyrimidin-1-yl)methyl 2,2-dimethylpropanoate
CID 58166456
[4-(Dimethylaminomethylideneamino)-5-fluoro-2-oxopyrimidin-1-yl]methyl butanoate
CID 58166470
4-Amino-5-fluoro-1-(propoxymethyl)pyrimidin-2-one
CID 71215793
(4-amino-5-fluoro-2-hydroxy-2H-pyrimidin-1-yl)methyl butanoate
CID 123626947

Frequently Asked Questions

What is the IUPAC name of (4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate?
The IUPAC name of (4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate (CID 58166399) is (4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate.
What is the SMILES notation for (4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate?
The canonical SMILES for (4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate is CCCC(=O)OCn1cc(F)c(N)nc1=O.
What is the InChIKey of (4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate?
The InChIKey is OPJWHBOZSXKLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O3/c1-2-3-7(14)16-5-13-4-6(10)8(11)12-9(13)15/h4H,2-3,5H2,1H3,(H2,11,12,15).
What are the key properties of (4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate?
(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate has a molecular weight of 229.21 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-5-fluoro-2-oxopyrimidin-1-yl)methyl butanoate is sourced from PubChem (CID 58166399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).