1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

C9H11FN4O4S — CID 168714186

IUPAC1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCOc1cc(N)nc(N2CC(S(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C9H11FN4O4S/c1-18-7-3-6(11)12-9(13-7)14-4-5(2-8(14)15)19(10,16)17/h3,5H,2,4H2,1H3,(H2,11,12,13)
InChIKeyKZTZEUYTMXVASH-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.53
Rot. Bonds3

About 1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714186) has the molecular formula C9H11FN4O4S and a molecular weight of 290.28 g/mol. Its IUPAC name is 1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714186
Molecular FormulaC9H11FN4O4S
Molecular Weight290.28 g/mol
Exact Mass290.05
IUPAC Name1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCOc1cc(N)nc(N2CC(S(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C9H11FN4O4S/c1-18-7-3-6(11)12-9(13-7)14-4-5(2-8(14)15)19(10,16)17/h3,5H,2,4H2,1H3,(H2,11,12,13)
InChIKeyKZTZEUYTMXVASH-UHFFFAOYSA-N
XLogP-0.53
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714186) is 1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is COc1cc(N)nc(N2CC(S(=O)(=O)F)CC2=O)n1.
What is the InChIKey of 1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is KZTZEUYTMXVASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN4O4S/c1-18-7-3-6(11)12-9(13-7)14-4-5(2-8(14)15)19(10,16)17/h3,5H,2,4H2,1H3,(H2,11,12,13).
What are the key properties of 1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 290.28 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6-methoxypyrimidin-2-yl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).