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

C9H11ClFN3O2S — CID 79080718

IUPAC2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C9H11ClFN3O2S/c10-9-12-5-7(11)8(14-9)13-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H,12,13,14)
InChIKeyDRLZNTRNBOZNEK-UHFFFAOYSA-N
MW279.72 g/mol
LogP1.26
Rot. Bonds2

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

2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine (PubChem CID 79080718) has the molecular formula C9H11ClFN3O2S and a molecular weight of 279.72 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine
PubChem CID79080718
Molecular FormulaC9H11ClFN3O2S
Molecular Weight279.72 g/mol
Exact Mass279.02
IUPAC Name2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine
SMILESO=S1(=O)CCC(Nc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C9H11ClFN3O2S/c10-9-12-5-7(11)8(14-9)13-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H,12,13,14)
InChIKeyDRLZNTRNBOZNEK-UHFFFAOYSA-N
XLogP1.26
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 51.26
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-dioxothian-4-yl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine (CID 79080718) is 2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine is O=S1(=O)CCC(Nc2nc(Cl)ncc2F)CC1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine?
The InChIKey is DRLZNTRNBOZNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O2S/c10-9-12-5-7(11)8(14-9)13-6-1-3-17(15,16)4-2-6/h5-6H,1-4H2,(H,12,13,14).
What are the key properties of 2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine?
2-chloro-N-(1,1-dioxothian-4-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 279.72 g/mol, XLogP of 1.26, 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-dioxothian-4-yl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 79080718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).