[1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C10H12ClFN4O3S — CID 168675499

IUPAC[1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCNc1ncnc(Cl)c1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H12ClFN4O3S/c1-13-10-8(9(11)14-5-15-10)16-3-6(2-7(16)17)4-20(12,18)19/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyHFXHJSLODTWAFY-UHFFFAOYSA-N
MW322.75 g/mol
LogP0.82
Rot. Bonds4

About [1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168675499) has the molecular formula C10H12ClFN4O3S and a molecular weight of 322.75 g/mol. Its IUPAC name is [1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168675499
Molecular FormulaC10H12ClFN4O3S
Molecular Weight322.75 g/mol
Exact Mass322.03
IUPAC Name[1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCNc1ncnc(Cl)c1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C10H12ClFN4O3S/c1-13-10-8(9(11)14-5-15-10)16-3-6(2-7(16)17)4-20(12,18)19/h5-6H,2-4H2,1H3,(H,13,14,15)
InChIKeyHFXHJSLODTWAFY-UHFFFAOYSA-N
XLogP0.82
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168675499) is [1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CNc1ncnc(Cl)c1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is HFXHJSLODTWAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN4O3S/c1-13-10-8(9(11)14-5-15-10)16-3-6(2-7(16)17)4-20(12,18)19/h5-6H,2-4H2,1H3,(H,13,14,15).
What are the key properties of [1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 322.75 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-chloro-6-(methylamino)pyrimidin-5-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168675499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).