2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine

C9H13F3N4OS — CID 61340972

IUPAC2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)5-17-2-1-3-18-8-15-6(13)4-7(14)16-8/h4H,1-3,5H2,(H4,13,14,15,16)
InChIKeyNLYCHVNHGXFBIE-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.70
Rot. Bonds6

About 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine

2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 61340972) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine
PubChem CID61340972
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)5-17-2-1-3-18-8-15-6(13)4-7(14)16-8/h4H,1-3,5H2,(H4,13,14,15,16)
InChIKeyNLYCHVNHGXFBIE-UHFFFAOYSA-N
XLogP1.70
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine (CID 61340972) is 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCCCOCC(F)(F)F)n1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is NLYCHVNHGXFBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c10-9(11,12)5-17-2-1-3-18-8-15-6(13)4-7(14)16-8/h4H,1-3,5H2,(H4,13,14,15,16).
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine?
2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 282.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 61340972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).