6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine

C6H6ClF3N4 — CID 18334768

IUPAC6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCC(F)(F)F
InChIInChI=1S/C6H6ClF3N4/c7-4-3(11)5(14-2-13-4)12-1-6(8,9)10/h2H,1,11H2,(H,12,13,14)
InChIKeyVPYOVUKXFRUILO-UHFFFAOYSA-N
MW226.59 g/mol
LogP1.69
Rot. Bonds2

About 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine

6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine (PubChem CID 18334768) has the molecular formula C6H6ClF3N4 and a molecular weight of 226.59 g/mol. Its IUPAC name is 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
PubChem CID18334768
Molecular FormulaC6H6ClF3N4
Molecular Weight226.59 g/mol
Exact Mass226.02
IUPAC Name6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCC(F)(F)F
InChIInChI=1S/C6H6ClF3N4/c7-4-3(11)5(14-2-13-4)12-1-6(8,9)10/h2H,1,11H2,(H,12,13,14)
InChIKeyVPYOVUKXFRUILO-UHFFFAOYSA-N
XLogP1.69
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.59
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-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 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine (CID 18334768) is 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine is Nc1c(Cl)ncnc1NCC(F)(F)F.
What is the InChIKey of 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
The InChIKey is VPYOVUKXFRUILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N4/c7-4-3(11)5(14-2-13-4)12-1-6(8,9)10/h2H,1,11H2,(H,12,13,14).
What are the key properties of 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine?
6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine has a molecular weight of 226.59 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 18334768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).