1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride

C10H12FN3O4S — CID 168714652

IUPAC1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1ncc(CO)c(N2CC(S(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C10H12FN3O4S/c1-6-12-3-7(5-15)10(13-6)14-4-8(2-9(14)16)19(11,17)18/h3,8,15H,2,4-5H2,1H3
InChIKeyBQKGDECAYSDLAR-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.32
Rot. Bonds3

About 1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714652) has the molecular formula C10H12FN3O4S and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714652
Molecular FormulaC10H12FN3O4S
Molecular Weight289.29 g/mol
Exact Mass289.05
IUPAC Name1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1ncc(CO)c(N2CC(S(=O)(=O)F)CC2=O)n1
InChIInChI=1S/C10H12FN3O4S/c1-6-12-3-7(5-15)10(13-6)14-4-8(2-9(14)16)19(11,17)18/h3,8,15H,2,4-5H2,1H3
InChIKeyBQKGDECAYSDLAR-UHFFFAOYSA-N
XLogP-0.32
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714652) is 1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is Cc1ncc(CO)c(N2CC(S(=O)(=O)F)CC2=O)n1.
What is the InChIKey of 1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is BQKGDECAYSDLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4S/c1-6-12-3-7(5-15)10(13-6)14-4-8(2-9(14)16)19(11,17)18/h3,8,15H,2,4-5H2,1H3.
What are the key properties of 1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 289.29 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).