4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde

C10H11ClF3N3O — CID 66366302

IUPAC4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde
SMILESCCCN(CC(F)(F)F)c1ncnc(Cl)c1C=O
InChIInChI=1S/C10H11ClF3N3O/c1-2-3-17(5-10(12,13)14)9-7(4-18)8(11)15-6-16-9/h4,6H,2-3,5H2,1H3
InChIKeyYWROSKQHOAJPLF-UHFFFAOYSA-N
MW281.66 g/mol
LogP2.72
Rot. Bonds5

About 4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde

4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde (PubChem CID 66366302) has the molecular formula C10H11ClF3N3O and a molecular weight of 281.66 g/mol. Its IUPAC name is 4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde
PubChem CID66366302
Molecular FormulaC10H11ClF3N3O
Molecular Weight281.66 g/mol
Exact Mass281.05
IUPAC Name4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde
SMILESCCCN(CC(F)(F)F)c1ncnc(Cl)c1C=O
InChIInChI=1S/C10H11ClF3N3O/c1-2-3-17(5-10(12,13)14)9-7(4-18)8(11)15-6-16-9/h4,6H,2-3,5H2,1H3
InChIKeyYWROSKQHOAJPLF-UHFFFAOYSA-N
XLogP2.72
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde (CID 66366302) is 4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde is CCCN(CC(F)(F)F)c1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is YWROSKQHOAJPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3O/c1-2-3-17(5-10(12,13)14)9-7(4-18)8(11)15-6-16-9/h4,6H,2-3,5H2,1H3.
What are the key properties of 4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 281.66 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[propyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).