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

C6H6ClF3N4 — CID 80777087

IUPAC5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(Cl)c(NCC(F)(F)F)n1
InChIInChI=1S/C6H6ClF3N4/c7-3-1-12-5(11)14-4(3)13-2-6(8,9)10/h1H,2H2,(H3,11,12,13,14)
InChIKeyWVEHKZVYFUDCLJ-UHFFFAOYSA-N
MW226.59 g/mol
LogP1.69
Rot. Bonds2

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

5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 80777087) has the molecular formula C6H6ClF3N4 and a molecular weight of 226.59 g/mol. Its IUPAC name is 5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID80777087
Molecular FormulaC6H6ClF3N4
Molecular Weight226.59 g/mol
Exact Mass226.02
IUPAC Name5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESNc1ncc(Cl)c(NCC(F)(F)F)n1
InChIInChI=1S/C6H6ClF3N4/c7-3-1-12-5(11)14-4(3)13-2-6(8,9)10/h1H,2H2,(H3,11,12,13,14)
InChIKeyWVEHKZVYFUDCLJ-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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 80777087) is 5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is Nc1ncc(Cl)c(NCC(F)(F)F)n1.
What is the InChIKey of 5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is WVEHKZVYFUDCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N4/c7-3-1-12-5(11)14-4(3)13-2-6(8,9)10/h1H,2H2,(H3,11,12,13,14).
What are the key properties of 5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-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 5-chloro-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80777087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).