4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine

C11H17F3N4S — CID 106772093

IUPAC4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCSC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H17F3N4S/c1-3-4-15-8-7-9(16-5-6-19-2)18-10(17-8)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16,17,18)
InChIKeyROHMFTJDYWCULN-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.09
Rot. Bonds7

About 4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine

4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106772093) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106772093
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC Name4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCSC)nc(C(F)(F)F)n1
InChIInChI=1S/C11H17F3N4S/c1-3-4-15-8-7-9(16-5-6-19-2)18-10(17-8)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16,17,18)
InChIKeyROHMFTJDYWCULN-UHFFFAOYSA-N
XLogP3.09
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.09
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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Related Compounds

4-N-(2-methylsulfanylpropyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772999
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
6-hydrazinyl-N-(3-methylsulfanylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775730
4-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]butan-1-ol
CID 106846982
4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80960222
4-N-pentan-2-yl-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770408
methyl 3-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]propanoate
CID 106771014
4-N-cyclobutyl-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771739
methyl 2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetate
CID 106770479
1-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]pentan-2-ol
CID 106773146
N-methyl-2-[[6-(propylamino)-2-(trifluoromethyl)pyrimidin-4-yl]amino]acetamide
CID 106770681
4-N-(3-methylpentan-2-yl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771174

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106772093) is 4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is CCCNc1cc(NCCSC)nc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is ROHMFTJDYWCULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c1-3-4-15-8-7-9(16-5-6-19-2)18-10(17-8)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 294.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106772093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).