6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine

C12H19F3N4S — CID 106433946

IUPAC6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCSC(F)(F)F)nc(C(C)C)n1
InChIInChI=1S/C12H19F3N4S/c1-4-16-9-7-10(19-11(18-9)8(2)3)17-5-6-20-12(13,14)15/h7-8H,4-6H2,1-3H3,(H2,16,17,18,19)
InChIKeyCYFHANNJRXYRKZ-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.70
Rot. Bonds7

About 6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine

6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 106433946) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is 6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
PubChem CID106433946
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC Name6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCSC(F)(F)F)nc(C(C)C)n1
InChIInChI=1S/C12H19F3N4S/c1-4-16-9-7-10(19-11(18-9)8(2)3)17-5-6-20-12(13,14)15/h7-8H,4-6H2,1-3H3,(H2,16,17,18,19)
InChIKeyCYFHANNJRXYRKZ-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
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

6-bromo-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
CID 106432059
2-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 106434022
4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80960222
2-propan-2-yl-6-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80955543
4-N-(2-ethoxyethyl)-6-N-ethyl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80967942
6-N-methyl-4-N-(2-methylsulfanylethyl)-2-propan-2-ylpyrimidine-4,6-diamine
CID 80960012
N-ethyl-2,6-di(propan-2-yl)pyrimidin-4-amine
CID 62191637
N-[2-[[6-(ethylamino)-2-propan-2-ylpyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 80967250
6-N-methyl-2-methylsulfanyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 106433976
6-bromo-2-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-amine
CID 106432146
2-(methoxymethyl)-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 106433968
6-N-ethyl-4-N-pentan-3-yl-2-propan-2-ylpyrimidine-4,6-diamine
CID 80955647

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine (CID 106433946) is 6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine is CCNc1cc(NCCSC(F)(F)F)nc(C(C)C)n1.
What is the InChIKey of 6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is CYFHANNJRXYRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-4-16-9-7-10(19-11(18-9)8(2)3)17-5-6-20-12(13,14)15/h7-8H,4-6H2,1-3H3,(H2,16,17,18,19).
What are the key properties of 6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 308.37 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-propan-2-yl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 106433946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).