2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine

C9H11ClFN3O2S — CID 79080892

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine
SMILESCN(c1nc(Cl)ncc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11ClFN3O2S/c1-14(6-2-3-17(15,16)5-6)8-7(11)4-12-9(10)13-8/h4,6H,2-3,5H2,1H3
InChIKeyNAWRSNBGBPKLEZ-UHFFFAOYSA-N
MW279.72 g/mol
LogP0.89
Rot. Bonds2

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine

2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine (PubChem CID 79080892) has the molecular formula C9H11ClFN3O2S and a molecular weight of 279.72 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine
PubChem CID79080892
Molecular FormulaC9H11ClFN3O2S
Molecular Weight279.72 g/mol
Exact Mass279.02
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine
SMILESCN(c1nc(Cl)ncc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11ClFN3O2S/c1-14(6-2-3-17(15,16)5-6)8-7(11)4-12-9(10)13-8/h4,6H,2-3,5H2,1H3
InChIKeyNAWRSNBGBPKLEZ-UHFFFAOYSA-N
XLogP0.89
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine (CID 79080892) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine is CN(c1nc(Cl)ncc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine?
The InChIKey is NAWRSNBGBPKLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O2S/c1-14(6-2-3-17(15,16)5-6)8-7(11)4-12-9(10)13-8/h4,6H,2-3,5H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine?
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine has a molecular weight of 279.72 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylpyrimidin-4-amine is sourced from PubChem (CID 79080892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).