3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione

C13H12ClFN2O2S — CID 163706048

IUPAC3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione
SMILESCc1c(C)n(C)c(=O)n(-c2cc(S)c(Cl)cc2F)c1=O
InChIInChI=1S/C13H12ClFN2O2S/c1-6-7(2)16(3)13(19)17(12(6)18)10-5-11(20)8(14)4-9(10)15/h4-5,20H,1-3H3
InChIKeyXSJIWJLWXNMXTE-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.23
Rot. Bonds1

About 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione

3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione (PubChem CID 163706048) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione
PubChem CID163706048
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Name3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione
SMILESCc1c(C)n(C)c(=O)n(-c2cc(S)c(Cl)cc2F)c1=O
InChIInChI=1S/C13H12ClFN2O2S/c1-6-7(2)16(3)13(19)17(12(6)18)10-5-11(20)8(14)4-9(10)15/h4-5,20H,1-3H3
InChIKeyXSJIWJLWXNMXTE-UHFFFAOYSA-N
XLogP2.23
TPSA44.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione (CID 163706048) is 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione is Cc1c(C)n(C)c(=O)n(-c2cc(S)c(Cl)cc2F)c1=O.
What is the InChIKey of 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione?
The InChIKey is XSJIWJLWXNMXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c1-6-7(2)16(3)13(19)17(12(6)18)10-5-11(20)8(14)4-9(10)15/h4-5,20H,1-3H3.
What are the key properties of 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione?
3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione has a molecular weight of 314.77 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-5-sulfanylphenyl)-1,5,6-trimethylpyrimidine-2,4-dione is sourced from PubChem (CID 163706048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).