(5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid

C12H15ClF3N3O2S — CID 87753871

IUPAC(5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid
SMILESCCC(C)c1c(Cl)nc(SC)nc1N(CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H15ClF3N3O2S/c1-4-6(2)7-8(13)17-10(22-3)18-9(7)19(11(20)21)5-12(14,15)16/h6H,4-5H2,1-3H3,(H,20,21)
InChIKeyQGMXOEBZEUXSOT-UHFFFAOYSA-N
MW357.79 g/mol
LogP4.41
Rot. Bonds5

About (5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid

(5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 87753871) has the molecular formula C12H15ClF3N3O2S and a molecular weight of 357.79 g/mol. Its IUPAC name is (5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name(5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID87753871
Molecular FormulaC12H15ClF3N3O2S
Molecular Weight357.79 g/mol
Exact Mass357.05
IUPAC Name(5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid
SMILESCCC(C)c1c(Cl)nc(SC)nc1N(CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H15ClF3N3O2S/c1-4-6(2)7-8(13)17-10(22-3)18-9(7)19(11(20)21)5-12(14,15)16/h6H,4-5H2,1-3H3,(H,20,21)
InChIKeyQGMXOEBZEUXSOT-UHFFFAOYSA-N
XLogP4.41
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of (5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid (CID 87753871) is (5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for (5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for (5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid is CCC(C)c1c(Cl)nc(SC)nc1N(CC(F)(F)F)C(=O)O.
What is the InChIKey of (5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is QGMXOEBZEUXSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O2S/c1-4-6(2)7-8(13)17-10(22-3)18-9(7)19(11(20)21)5-12(14,15)16/h6H,4-5H2,1-3H3,(H,20,21).
What are the key properties of (5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid?
(5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 357.79 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butan-2-yl-6-chloro-2-methylsulfanylpyrimidin-4-yl)-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 87753871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).