4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde

C10H11ClF3N3O2 — CID 80726867

IUPAC4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C10H11ClF3N3O2/c1-6-16-8(11)7(4-18)9(17-6)15-2-3-19-5-10(12,13)14/h4H,2-3,5H2,1H3,(H,15,16,17)
InChIKeyOKNKWBVJCIWLRH-UHFFFAOYSA-N
MW297.66 g/mol
LogP2.24
Rot. Bonds6

About 4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde (PubChem CID 80726867) has the molecular formula C10H11ClF3N3O2 and a molecular weight of 297.66 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde
PubChem CID80726867
Molecular FormulaC10H11ClF3N3O2
Molecular Weight297.66 g/mol
Exact Mass297.05
IUPAC Name4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCOCC(F)(F)F)n1
InChIInChI=1S/C10H11ClF3N3O2/c1-6-16-8(11)7(4-18)9(17-6)15-2-3-19-5-10(12,13)14/h4H,2-3,5H2,1H3,(H,15,16,17)
InChIKeyOKNKWBVJCIWLRH-UHFFFAOYSA-N
XLogP2.24
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.66
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde (CID 80726867) is 4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCCOCC(F)(F)F)n1.
What is the InChIKey of 4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde?
The InChIKey is OKNKWBVJCIWLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3N3O2/c1-6-16-8(11)7(4-18)9(17-6)15-2-3-19-5-10(12,13)14/h4H,2-3,5H2,1H3,(H,15,16,17).
What are the key properties of 4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde has a molecular weight of 297.66 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).