6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C9H11ClF3N3S — CID 80545307

IUPAC6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCN(CC(F)(F)F)c1cc(Cl)nc(SC)n1
InChIInChI=1S/C9H11ClF3N3S/c1-3-16(5-9(11,12)13)7-4-6(10)14-8(15-7)17-2/h4H,3,5H2,1-2H3
InChIKeyYSUHYYIWAFEAKU-UHFFFAOYSA-N
MW285.72 g/mol
LogP3.24
Rot. Bonds4

About 6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 80545307) has the molecular formula C9H11ClF3N3S and a molecular weight of 285.72 g/mol. Its IUPAC name is 6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID80545307
Molecular FormulaC9H11ClF3N3S
Molecular Weight285.72 g/mol
Exact Mass285.03
IUPAC Name6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCN(CC(F)(F)F)c1cc(Cl)nc(SC)n1
InChIInChI=1S/C9H11ClF3N3S/c1-3-16(5-9(11,12)13)7-4-6(10)14-8(15-7)17-2/h4H,3,5H2,1-2H3
InChIKeyYSUHYYIWAFEAKU-UHFFFAOYSA-N
XLogP3.24
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 80545307) is 6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CCN(CC(F)(F)F)c1cc(Cl)nc(SC)n1.
What is the InChIKey of 6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is YSUHYYIWAFEAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3S/c1-3-16(5-9(11,12)13)7-4-6(10)14-8(15-7)17-2/h4H,3,5H2,1-2H3.
What are the key properties of 6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 285.72 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-ethyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 80545307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).