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

C9H9ClF3N3O — CID 66369173

IUPAC4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde
SMILESCCN(CC(F)(F)F)c1ncnc(Cl)c1C=O
InChIInChI=1S/C9H9ClF3N3O/c1-2-16(4-9(11,12)13)8-6(3-17)7(10)14-5-15-8/h3,5H,2,4H2,1H3
InChIKeyDDRFGUPGWQSEPH-UHFFFAOYSA-N
MW267.64 g/mol
LogP2.33
Rot. Bonds4

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

4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde (PubChem CID 66369173) has the molecular formula C9H9ClF3N3O and a molecular weight of 267.64 g/mol. Its IUPAC name is 4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde
PubChem CID66369173
Molecular FormulaC9H9ClF3N3O
Molecular Weight267.64 g/mol
Exact Mass267.04
IUPAC Name4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde
SMILESCCN(CC(F)(F)F)c1ncnc(Cl)c1C=O
InChIInChI=1S/C9H9ClF3N3O/c1-2-16(4-9(11,12)13)8-6(3-17)7(10)14-5-15-8/h3,5H,2,4H2,1H3
InChIKeyDDRFGUPGWQSEPH-UHFFFAOYSA-N
XLogP2.33
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.64
LogP ≤ 52.33
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-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde (CID 66369173) is 4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde is CCN(CC(F)(F)F)c1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is DDRFGUPGWQSEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N3O/c1-2-16(4-9(11,12)13)8-6(3-17)7(10)14-5-15-8/h3,5H,2,4H2,1H3.
What are the key properties of 4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde?
4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 267.64 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[ethyl(2,2,2-trifluoroethyl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66369173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).