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

C9H9ClF3N3OS — CID 114188159

IUPAC4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCSC(F)(F)F)n1
InChIInChI=1S/C9H9ClF3N3OS/c1-5-15-7(10)6(4-17)8(16-5)14-2-3-18-9(11,12)13/h4H,2-3H2,1H3,(H,14,15,16)
InChIKeyOTHDBAYOUGUNLH-UHFFFAOYSA-N
MW299.71 g/mol
LogP2.92
Rot. Bonds5

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

4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde (PubChem CID 114188159) has the molecular formula C9H9ClF3N3OS and a molecular weight of 299.71 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
PubChem CID114188159
Molecular FormulaC9H9ClF3N3OS
Molecular Weight299.71 g/mol
Exact Mass299.01
IUPAC Name4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCSC(F)(F)F)n1
InChIInChI=1S/C9H9ClF3N3OS/c1-5-15-7(10)6(4-17)8(16-5)14-2-3-18-9(11,12)13/h4H,2-3H2,1H3,(H,14,15,16)
InChIKeyOTHDBAYOUGUNLH-UHFFFAOYSA-N
XLogP2.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 52.92
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-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde (CID 114188159) is 4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCCSC(F)(F)F)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde?
The InChIKey is OTHDBAYOUGUNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3OS/c1-5-15-7(10)6(4-17)8(16-5)14-2-3-18-9(11,12)13/h4H,2-3H2,1H3,(H,14,15,16).
What are the key properties of 4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde has a molecular weight of 299.71 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 114188159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).