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

C8H10ClF3N4O — CID 63827277

IUPAC6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCCOCC(F)(F)F
InChIInChI=1S/C8H10ClF3N4O/c9-6-5(13)7(16-4-15-6)14-1-2-17-3-8(10,11)12/h4H,1-3,13H2,(H,14,15,16)
InChIKeyOOEXGMDIYWGLGB-UHFFFAOYSA-N
MW270.64 g/mol
LogP1.70
Rot. Bonds5

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

6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 63827277) has the molecular formula C8H10ClF3N4O and a molecular weight of 270.64 g/mol. Its IUPAC name is 6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
PubChem CID63827277
Molecular FormulaC8H10ClF3N4O
Molecular Weight270.64 g/mol
Exact Mass270.05
IUPAC Name6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCCOCC(F)(F)F
InChIInChI=1S/C8H10ClF3N4O/c9-6-5(13)7(16-4-15-6)14-1-2-17-3-8(10,11)12/h4H,1-3,13H2,(H,14,15,16)
InChIKeyOOEXGMDIYWGLGB-UHFFFAOYSA-N
XLogP1.70
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.64
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (CID 63827277) is 6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is Nc1c(Cl)ncnc1NCCOCC(F)(F)F.
What is the InChIKey of 6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The InChIKey is OOEXGMDIYWGLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N4O/c9-6-5(13)7(16-4-15-6)14-1-2-17-3-8(10,11)12/h4H,1-3,13H2,(H,14,15,16).
What are the key properties of 6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
6-chloro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 270.64 g/mol, XLogP of 1.70, 5 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-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 63827277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).