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

C8H9ClF3N3S — CID 80545496

IUPAC6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(N(C)CC(F)(F)F)n1
InChIInChI=1S/C8H9ClF3N3S/c1-15(4-8(10,11)12)6-3-5(9)13-7(14-6)16-2/h3H,4H2,1-2H3
InChIKeyXVAYALRQFZUFAK-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.85
Rot. Bonds3

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

6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 80545496) has the molecular formula C8H9ClF3N3S and a molecular weight of 271.70 g/mol. Its IUPAC name is 6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID80545496
Molecular FormulaC8H9ClF3N3S
Molecular Weight271.70 g/mol
Exact Mass271.02
IUPAC Name6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCSc1nc(Cl)cc(N(C)CC(F)(F)F)n1
InChIInChI=1S/C8H9ClF3N3S/c1-15(4-8(10,11)12)6-3-5(9)13-7(14-6)16-2/h3H,4H2,1-2H3
InChIKeyXVAYALRQFZUFAK-UHFFFAOYSA-N
XLogP2.85
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 80545496) is 6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CSc1nc(Cl)cc(N(C)CC(F)(F)F)n1.
What is the InChIKey of 6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is XVAYALRQFZUFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF3N3S/c1-15(4-8(10,11)12)6-3-5(9)13-7(14-6)16-2/h3H,4H2,1-2H3.
What are the key properties of 6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 271.70 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 80545496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).