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

C8H7ClF3N3OS — CID 106432103

IUPAC4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCSC(F)(F)F
InChIInChI=1S/C8H7ClF3N3OS/c9-6-5(3-16)7(15-4-14-6)13-1-2-17-8(10,11)12/h3-4H,1-2H2,(H,13,14,15)
InChIKeyCCWLLHALBTZMFJ-UHFFFAOYSA-N
MW285.68 g/mol
LogP2.61
Rot. Bonds5

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

4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde (PubChem CID 106432103) has the molecular formula C8H7ClF3N3OS and a molecular weight of 285.68 g/mol. Its IUPAC name is 4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
PubChem CID106432103
Molecular FormulaC8H7ClF3N3OS
Molecular Weight285.68 g/mol
Exact Mass285.00
IUPAC Name4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCSC(F)(F)F
InChIInChI=1S/C8H7ClF3N3OS/c9-6-5(3-16)7(15-4-14-6)13-1-2-17-8(10,11)12/h3-4H,1-2H2,(H,13,14,15)
InChIKeyCCWLLHALBTZMFJ-UHFFFAOYSA-N
XLogP2.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 52.61
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-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde (CID 106432103) is 4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCCSC(F)(F)F.
What is the InChIKey of 4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde?
The InChIKey is CCWLLHALBTZMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N3OS/c9-6-5(3-16)7(15-4-14-6)13-1-2-17-8(10,11)12/h3-4H,1-2H2,(H,13,14,15).
What are the key properties of 4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde?
4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde has a molecular weight of 285.68 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 106432103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).