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

C9H9ClF3N3O — CID 115521554

IUPAC4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCCC(F)(F)F
InChIInChI=1S/C9H9ClF3N3O/c10-7-6(4-17)8(16-5-15-7)14-3-1-2-9(11,12)13/h4-5H,1-3H2,(H,14,15,16)
InChIKeyUVHOJRXKDNKBJR-UHFFFAOYSA-N
MW267.64 g/mol
LogP2.70
Rot. Bonds5

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

4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde (PubChem CID 115521554) has the molecular formula C9H9ClF3N3O and a molecular weight of 267.64 g/mol. Its IUPAC name is 4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde
PubChem CID115521554
Molecular FormulaC9H9ClF3N3O
Molecular Weight267.64 g/mol
Exact Mass267.04
IUPAC Name4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1NCCCC(F)(F)F
InChIInChI=1S/C9H9ClF3N3O/c10-7-6(4-17)8(16-5-15-7)14-3-1-2-9(11,12)13/h4-5H,1-3H2,(H,14,15,16)
InChIKeyUVHOJRXKDNKBJR-UHFFFAOYSA-N
XLogP2.70
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.64
LogP ≤ 52.70
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-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde (CID 115521554) is 4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1NCCCC(F)(F)F.
What is the InChIKey of 4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde?
The InChIKey is UVHOJRXKDNKBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O/c10-7-6(4-17)8(16-5-15-7)14-3-1-2-9(11,12)13/h4-5H,1-3H2,(H,14,15,16).
What are the key properties of 4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde?
4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde has a molecular weight of 267.64 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4,4,4-trifluorobutylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 115521554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).