4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde

C10H11ClF3N3O — CID 115521591

IUPAC4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCCCC(F)(F)F
InChIInChI=1S/C10H11ClF3N3O/c11-8-7(5-18)9(17-6-16-8)15-4-2-1-3-10(12,13)14/h5-6H,1-4H2,(H,15,16,17)
InChIKeyZBSDDRCXSOGKTL-UHFFFAOYSA-N
MW281.66 g/mol
LogP3.09
Rot. Bonds6

About 4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde

4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde (PubChem CID 115521591) has the molecular formula C10H11ClF3N3O and a molecular weight of 281.66 g/mol. Its IUPAC name is 4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde
PubChem CID115521591
Molecular FormulaC10H11ClF3N3O
Molecular Weight281.66 g/mol
Exact Mass281.05
IUPAC Name4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCCCC(F)(F)F
InChIInChI=1S/C10H11ClF3N3O/c11-8-7(5-18)9(17-6-16-8)15-4-2-1-3-10(12,13)14/h5-6H,1-4H2,(H,15,16,17)
InChIKeyZBSDDRCXSOGKTL-UHFFFAOYSA-N
XLogP3.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde (CID 115521591) is 4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCCCCC(F)(F)F.
What is the InChIKey of 4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde?
The InChIKey is ZBSDDRCXSOGKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3O/c11-8-7(5-18)9(17-6-16-8)15-4-2-1-3-10(12,13)14/h5-6H,1-4H2,(H,15,16,17).
What are the key properties of 4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde has a molecular weight of 281.66 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(5,5,5-trifluoropentylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 115521591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).