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

C7H8ClF3N4S — CID 106426352

IUPAC6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCCSC(F)(F)F
InChIInChI=1S/C7H8ClF3N4S/c8-5-4(12)6(15-3-14-5)13-1-2-16-7(9,10)11/h3H,1-2,12H2,(H,13,14,15)
InChIKeyQMGNBYQDGTVYNA-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.38
Rot. Bonds4

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

6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine (PubChem CID 106426352) has the molecular formula C7H8ClF3N4S and a molecular weight of 272.68 g/mol. Its IUPAC name is 6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine
PubChem CID106426352
Molecular FormulaC7H8ClF3N4S
Molecular Weight272.68 g/mol
Exact Mass272.01
IUPAC Name6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCCSC(F)(F)F
InChIInChI=1S/C7H8ClF3N4S/c8-5-4(12)6(15-3-14-5)13-1-2-16-7(9,10)11/h3H,1-2,12H2,(H,13,14,15)
InChIKeyQMGNBYQDGTVYNA-UHFFFAOYSA-N
XLogP2.38
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.38
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 6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine (CID 106426352) is 6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine is Nc1c(Cl)ncnc1NCCSC(F)(F)F.
What is the InChIKey of 6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine?
The InChIKey is QMGNBYQDGTVYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N4S/c8-5-4(12)6(15-3-14-5)13-1-2-16-7(9,10)11/h3H,1-2,12H2,(H,13,14,15).
What are the key properties of 6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine?
6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine has a molecular weight of 272.68 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 106426352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).