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

C10H13ClF3N3S — CID 80545396

IUPAC6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCCN(CC(F)(F)F)c1cc(Cl)nc(SC)n1
InChIInChI=1S/C10H13ClF3N3S/c1-3-4-17(6-10(12,13)14)8-5-7(11)15-9(16-8)18-2/h5H,3-4,6H2,1-2H3
InChIKeyVNXVBHWQSURITQ-UHFFFAOYSA-N
MW299.75 g/mol
LogP3.63
Rot. Bonds5

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

6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 80545396) has the molecular formula C10H13ClF3N3S and a molecular weight of 299.75 g/mol. Its IUPAC name is 6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID80545396
Molecular FormulaC10H13ClF3N3S
Molecular Weight299.75 g/mol
Exact Mass299.05
IUPAC Name6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCCN(CC(F)(F)F)c1cc(Cl)nc(SC)n1
InChIInChI=1S/C10H13ClF3N3S/c1-3-4-17(6-10(12,13)14)8-5-7(11)15-9(16-8)18-2/h5H,3-4,6H2,1-2H3
InChIKeyVNXVBHWQSURITQ-UHFFFAOYSA-N
XLogP3.63
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 80545396) is 6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CCCN(CC(F)(F)F)c1cc(Cl)nc(SC)n1.
What is the InChIKey of 6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is VNXVBHWQSURITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClF3N3S/c1-3-4-17(6-10(12,13)14)8-5-7(11)15-9(16-8)18-2/h5H,3-4,6H2,1-2H3.
What are the key properties of 6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 299.75 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 80545396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).