4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde

C7H5ClF3N3O — CID 66368993

IUPAC4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCC(F)(F)F
InChIInChI=1S/C7H5ClF3N3O/c8-5-4(1-15)6(14-3-13-5)12-2-7(9,10)11/h1,3H,2H2,(H,12,13,14)
InChIKeyPAOWNIZSSVLEHT-UHFFFAOYSA-N
MW239.58 g/mol
LogP1.92
Rot. Bonds3

About 4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde (PubChem CID 66368993) has the molecular formula C7H5ClF3N3O and a molecular weight of 239.58 g/mol. Its IUPAC name is 4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde
PubChem CID66368993
Molecular FormulaC7H5ClF3N3O
Molecular Weight239.58 g/mol
Exact Mass239.01
IUPAC Name4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCC(F)(F)F
InChIInChI=1S/C7H5ClF3N3O/c8-5-4(1-15)6(14-3-13-5)12-2-7(9,10)11/h1,3H,2H2,(H,12,13,14)
InChIKeyPAOWNIZSSVLEHT-UHFFFAOYSA-N
XLogP1.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.58
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde (CID 66368993) is 4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCC(F)(F)F.
What is the InChIKey of 4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde?
The InChIKey is PAOWNIZSSVLEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3N3O/c8-5-4(1-15)6(14-3-13-5)12-2-7(9,10)11/h1,3H,2H2,(H,12,13,14).
What are the key properties of 4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde has a molecular weight of 239.58 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66368993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).