4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide

C8H9ClFN3O2S — CID 79081645

IUPAC4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C8H9ClFN3O2S/c9-8-11-5-6(10)7(12-8)13-1-3-16(14,15)4-2-13/h5H,1-4H2
InChIKeyZFYDPACSLJRZDD-UHFFFAOYSA-N
MW265.70 g/mol
LogP0.50
Rot. Bonds1

About 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide

4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 79081645) has the molecular formula C8H9ClFN3O2S and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID79081645
Molecular FormulaC8H9ClFN3O2S
Molecular Weight265.70 g/mol
Exact Mass265.01
IUPAC Name4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2nc(Cl)ncc2F)CC1
InChIInChI=1S/C8H9ClFN3O2S/c9-8-11-5-6(10)7(12-8)13-1-3-16(14,15)4-2-13/h5H,1-4H2
InChIKeyZFYDPACSLJRZDD-UHFFFAOYSA-N
XLogP0.50
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide (CID 79081645) is 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2nc(Cl)ncc2F)CC1.
What is the InChIKey of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is ZFYDPACSLJRZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3O2S/c9-8-11-5-6(10)7(12-8)13-1-3-16(14,15)4-2-13/h5H,1-4H2.
What are the key properties of 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide?
4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 265.70 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoropyrimidin-4-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 79081645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).