5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C8H8Cl2F3N3 — CID 67847968

IUPAC5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCC(Cl)c1ncnc(NCC(F)(F)F)c1Cl
InChIInChI=1S/C8H8Cl2F3N3/c1-4(9)6-5(10)7(16-3-15-6)14-2-8(11,12)13/h3-4H,2H2,1H3,(H,14,15,16)
InChIKeyHECVJXJMVAUKRY-UHFFFAOYSA-N
MW274.07 g/mol
LogP3.40
Rot. Bonds3

About 5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 67847968) has the molecular formula C8H8Cl2F3N3 and a molecular weight of 274.07 g/mol. Its IUPAC name is 5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID67847968
Molecular FormulaC8H8Cl2F3N3
Molecular Weight274.07 g/mol
Exact Mass273.00
IUPAC Name5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCC(Cl)c1ncnc(NCC(F)(F)F)c1Cl
InChIInChI=1S/C8H8Cl2F3N3/c1-4(9)6-5(10)7(16-3-15-6)14-2-8(11,12)13/h3-4H,2H2,1H3,(H,14,15,16)
InChIKeyHECVJXJMVAUKRY-UHFFFAOYSA-N
XLogP3.40
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 67847968) is 5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CC(Cl)c1ncnc(NCC(F)(F)F)c1Cl.
What is the InChIKey of 5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is HECVJXJMVAUKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2F3N3/c1-4(9)6-5(10)7(16-3-15-6)14-2-8(11,12)13/h3-4H,2H2,1H3,(H,14,15,16).
What are the key properties of 5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 274.07 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(1-chloroethyl)-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 67847968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).