6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione

C11H14ClFN2O2S — CID 114122650

IUPAC6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione
SMILESCSC1CCCC(n2c(=O)[nH]c(Cl)c(F)c2=O)C1
InChIInChI=1S/C11H14ClFN2O2S/c1-18-7-4-2-3-6(5-7)15-10(16)8(13)9(12)14-11(15)17/h6-7H,2-5H2,1H3,(H,14,17)
InChIKeyGLXVIMWHBGHIGJ-UHFFFAOYSA-N
MW292.76 g/mol
LogP2.18
Rot. Bonds2

About 6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione

6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione (PubChem CID 114122650) has the molecular formula C11H14ClFN2O2S and a molecular weight of 292.76 g/mol. Its IUPAC name is 6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione
PubChem CID114122650
Molecular FormulaC11H14ClFN2O2S
Molecular Weight292.76 g/mol
Exact Mass292.04
IUPAC Name6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione
SMILESCSC1CCCC(n2c(=O)[nH]c(Cl)c(F)c2=O)C1
InChIInChI=1S/C11H14ClFN2O2S/c1-18-7-4-2-3-6(5-7)15-10(16)8(13)9(12)14-11(15)17/h6-7H,2-5H2,1H3,(H,14,17)
InChIKeyGLXVIMWHBGHIGJ-UHFFFAOYSA-N
XLogP2.18
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione (CID 114122650) is 6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione is CSC1CCCC(n2c(=O)[nH]c(Cl)c(F)c2=O)C1.
What is the InChIKey of 6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione?
The InChIKey is GLXVIMWHBGHIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2S/c1-18-7-4-2-3-6(5-7)15-10(16)8(13)9(12)14-11(15)17/h6-7H,2-5H2,1H3,(H,14,17).
What are the key properties of 6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione?
6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione has a molecular weight of 292.76 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-3-(3-methylsulfanylcyclohexyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 114122650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).