6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine

C12H11F3N4S — CID 123535662

IUPAC6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(SC(F)(F)F)cc2)nc(N)n1
InChIInChI=1S/C12H11F3N4S/c1-7-6-10(19-11(16)17-7)18-8-2-4-9(5-3-8)20-12(13,14)15/h2-6H,1H3,(H3,16,17,18,19)
InChIKeyBZDFLPAOWVTVMD-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.72
Rot. Bonds3

About 6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine

6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 123535662) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine
PubChem CID123535662
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(SC(F)(F)F)cc2)nc(N)n1
InChIInChI=1S/C12H11F3N4S/c1-7-6-10(19-11(16)17-7)18-8-2-4-9(5-3-8)20-12(13,14)15/h2-6H,1H3,(H3,16,17,18,19)
InChIKeyBZDFLPAOWVTVMD-UHFFFAOYSA-N
XLogP3.72
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine (CID 123535662) is 6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ccc(SC(F)(F)F)cc2)nc(N)n1.
What is the InChIKey of 6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is BZDFLPAOWVTVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c1-7-6-10(19-11(16)17-7)18-8-2-4-9(5-3-8)20-12(13,14)15/h2-6H,1H3,(H3,16,17,18,19).
What are the key properties of 6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine?
6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 300.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-N-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 123535662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).