methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate

C8H10FN3O2S — CID 80886350

IUPACmethyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(N)ncc1F
InChIInChI=1S/C8H10FN3O2S/c1-14-6(13)2-3-15-7-5(9)4-11-8(10)12-7/h4H,2-3H2,1H3,(H2,10,11,12)
InChIKeyURKVHABPABSDTH-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.85
Rot. Bonds4

About methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate

methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate (PubChem CID 80886350) has the molecular formula C8H10FN3O2S and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate
PubChem CID80886350
Molecular FormulaC8H10FN3O2S
Molecular Weight231.25 g/mol
Exact Mass231.05
IUPAC Namemethyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate
SMILESCOC(=O)CCSc1nc(N)ncc1F
InChIInChI=1S/C8H10FN3O2S/c1-14-6(13)2-3-15-7-5(9)4-11-8(10)12-7/h4H,2-3H2,1H3,(H2,10,11,12)
InChIKeyURKVHABPABSDTH-UHFFFAOYSA-N
XLogP0.85
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate?
The IUPAC name of methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate (CID 80886350) is methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate?
The canonical SMILES for methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate is COC(=O)CCSc1nc(N)ncc1F.
What is the InChIKey of methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate?
The InChIKey is URKVHABPABSDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN3O2S/c1-14-6(13)2-3-15-7-5(9)4-11-8(10)12-7/h4H,2-3H2,1H3,(H2,10,11,12).
What are the key properties of methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate?
methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate has a molecular weight of 231.25 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-5-fluoropyrimidin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 80886350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).