6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine

C12H9ClF3N3S — CID 14622199

IUPAC6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCSc1nc(Cl)c(C(F)(F)F)c(Nc2ccccc2)n1
InChIInChI=1S/C12H9ClF3N3S/c1-20-11-18-9(13)8(12(14,15)16)10(19-11)17-7-5-3-2-4-6-7/h2-6H,1H3,(H,17,18,19)
InChIKeyIKFIFNJVRKPKPS-UHFFFAOYSA-N
MW319.74 g/mol
LogP4.61
Rot. Bonds3

About 6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine

6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 14622199) has the molecular formula C12H9ClF3N3S and a molecular weight of 319.74 g/mol. Its IUPAC name is 6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID14622199
Molecular FormulaC12H9ClF3N3S
Molecular Weight319.74 g/mol
Exact Mass319.02
IUPAC Name6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine
SMILESCSc1nc(Cl)c(C(F)(F)F)c(Nc2ccccc2)n1
InChIInChI=1S/C12H9ClF3N3S/c1-20-11-18-9(13)8(12(14,15)16)10(19-11)17-7-5-3-2-4-6-7/h2-6H,1H3,(H,17,18,19)
InChIKeyIKFIFNJVRKPKPS-UHFFFAOYSA-N
XLogP4.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine (CID 14622199) is 6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine is CSc1nc(Cl)c(C(F)(F)F)c(Nc2ccccc2)n1.
What is the InChIKey of 6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is IKFIFNJVRKPKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3S/c1-20-11-18-9(13)8(12(14,15)16)10(19-11)17-7-5-3-2-4-6-7/h2-6H,1H3,(H,17,18,19).
What are the key properties of 6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine?
6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 319.74 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methylsulfanyl-N-phenyl-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 14622199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).