4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde

C9H9ClF3N3O2 — CID 66367372

IUPAC4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCOCC(F)(F)F
InChIInChI=1S/C9H9ClF3N3O2/c10-7-6(3-17)8(16-5-15-7)14-1-2-18-4-9(11,12)13/h3,5H,1-2,4H2,(H,14,15,16)
InChIKeyGAJDTDVDDKOZQD-UHFFFAOYSA-N
MW283.64 g/mol
LogP1.93
Rot. Bonds6

About 4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde

4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde (PubChem CID 66367372) has the molecular formula C9H9ClF3N3O2 and a molecular weight of 283.64 g/mol. Its IUPAC name is 4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde
PubChem CID66367372
Molecular FormulaC9H9ClF3N3O2
Molecular Weight283.64 g/mol
Exact Mass283.03
IUPAC Name4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCOCC(F)(F)F
InChIInChI=1S/C9H9ClF3N3O2/c10-7-6(3-17)8(16-5-15-7)14-1-2-18-4-9(11,12)13/h3,5H,1-2,4H2,(H,14,15,16)
InChIKeyGAJDTDVDDKOZQD-UHFFFAOYSA-N
XLogP1.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.64
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde (CID 66367372) is 4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCCOCC(F)(F)F.
What is the InChIKey of 4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde?
The InChIKey is GAJDTDVDDKOZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O2/c10-7-6(3-17)8(16-5-15-7)14-1-2-18-4-9(11,12)13/h3,5H,1-2,4H2,(H,14,15,16).
What are the key properties of 4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde?
4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde has a molecular weight of 283.64 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66367372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).