2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine

C12H19F3N4S — CID 106433935

IUPAC2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
SMILESCCCNc1nc(C)nc(NCCSC(F)(F)F)c1C
InChIInChI=1S/C12H19F3N4S/c1-4-5-16-10-8(2)11(19-9(3)18-10)17-6-7-20-12(13,14)15/h4-7H2,1-3H3,(H2,16,17,18,19)
InChIKeyRWXTXEKMMUBBQB-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.58
Rot. Bonds7

About 2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine

2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 106433935) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is 2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
PubChem CID106433935
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC Name2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
SMILESCCCNc1nc(C)nc(NCCSC(F)(F)F)c1C
InChIInChI=1S/C12H19F3N4S/c1-4-5-16-10-8(2)11(19-9(3)18-10)17-6-7-20-12(13,14)15/h4-7H2,1-3H3,(H2,16,17,18,19)
InChIKeyRWXTXEKMMUBBQB-UHFFFAOYSA-N
XLogP3.58
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine (CID 106433935) is 2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine is CCCNc1nc(C)nc(NCCSC(F)(F)F)c1C.
What is the InChIKey of 2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is RWXTXEKMMUBBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-4-5-16-10-8(2)11(19-9(3)18-10)17-6-7-20-12(13,14)15/h4-7H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 308.37 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 106433935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).