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

C8H9ClFN3O2S — CID 79080976

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C8H9ClFN3O2S/c9-8-11-3-6(10)7(13-8)12-5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H,11,12,13)
InChIKeyJTZUCWWFAYTMSX-UHFFFAOYSA-N
MW265.70 g/mol
LogP0.87
Rot. Bonds2

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

2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine (PubChem CID 79080976) has the molecular formula C8H9ClFN3O2S and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine
PubChem CID79080976
Molecular FormulaC8H9ClFN3O2S
Molecular Weight265.70 g/mol
Exact Mass265.01
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C8H9ClFN3O2S/c9-8-11-3-6(10)7(13-8)12-5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H,11,12,13)
InChIKeyJTZUCWWFAYTMSX-UHFFFAOYSA-N
XLogP0.87
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 50.87
H-Bond Donors ≤ 51
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-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine (CID 79080976) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine is O=S1(=O)CCC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine?
The InChIKey is JTZUCWWFAYTMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3O2S/c9-8-11-3-6(10)7(13-8)12-5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H,11,12,13).
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine?
2-chloro-N-(1,1-dioxothiolan-3-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 265.70 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 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-fluoropyrimidin-4-amine is sourced from PubChem (CID 79080976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).