4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde

C8H7ClF3N3O — CID 80732219

IUPAC4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCC(F)(F)F)n1
InChIInChI=1S/C8H7ClF3N3O/c1-4-14-6(9)5(2-16)7(15-4)13-3-8(10,11)12/h2H,3H2,1H3,(H,13,14,15)
InChIKeyQOEMJGOJGKBPPV-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.23
Rot. Bonds3

About 4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde (PubChem CID 80732219) has the molecular formula C8H7ClF3N3O and a molecular weight of 253.61 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde
PubChem CID80732219
Molecular FormulaC8H7ClF3N3O
Molecular Weight253.61 g/mol
Exact Mass253.02
IUPAC Name4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCC(F)(F)F)n1
InChIInChI=1S/C8H7ClF3N3O/c1-4-14-6(9)5(2-16)7(15-4)13-3-8(10,11)12/h2H,3H2,1H3,(H,13,14,15)
InChIKeyQOEMJGOJGKBPPV-UHFFFAOYSA-N
XLogP2.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.23
H-Bond Donors ≤ 51
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-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde (CID 80732219) is 4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCC(F)(F)F)n1.
What is the InChIKey of 4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde?
The InChIKey is QOEMJGOJGKBPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3N3O/c1-4-14-6(9)5(2-16)7(15-4)13-3-8(10,11)12/h2H,3H2,1H3,(H,13,14,15).
What are the key properties of 4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde has a molecular weight of 253.61 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(2,2,2-trifluoroethylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).