4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde

C12H7ClF3N3O2 — CID 66366312

IUPAC4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H7ClF3N3O2/c13-10-9(5-20)11(18-6-17-10)19-7-2-1-3-8(4-7)21-12(14,15)16/h1-6H,(H,17,18,19)
InChIKeyGVHJRYYDENWTPK-UHFFFAOYSA-N
MW317.65 g/mol
LogP3.58
Rot. Bonds4

About 4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde

4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde (PubChem CID 66366312) has the molecular formula C12H7ClF3N3O2 and a molecular weight of 317.65 g/mol. Its IUPAC name is 4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde
PubChem CID66366312
Molecular FormulaC12H7ClF3N3O2
Molecular Weight317.65 g/mol
Exact Mass317.02
IUPAC Name4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde
SMILESO=Cc1c(Cl)ncnc1Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H7ClF3N3O2/c13-10-9(5-20)11(18-6-17-10)19-7-2-1-3-8(4-7)21-12(14,15)16/h1-6H,(H,17,18,19)
InChIKeyGVHJRYYDENWTPK-UHFFFAOYSA-N
XLogP3.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-methyl-N-[3-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 63736450
4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde
CID 66366113
4-chloro-6-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbaldehyde
CID 79079025
4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,5-diamine
CID 79915945
2-N-[3-(trifluoromethoxy)phenyl]pyridine-2,3-diamine
CID 29067513
3-bromo-N-[3-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 63462667
5-[3-(trifluoromethoxy)anilino]-1,3,4-oxadiazole-2-carbaldehyde
CID 143766470
4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde
CID 66368396
1-N,2-N-bis[3-(trifluoromethoxy)phenyl]benzene-1,2-diamine
CID 19351987
6-chloro-N-[3-(trifluoromethoxy)phenyl]pyridazin-3-amine
CID 43151729
5-N-(3-chlorophenyl)-6-N-[3-(trifluoromethoxy)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 169155527
6-chloro-4-N-(3-methoxyphenyl)pyrimidine-4,5-diamine
CID 11694491

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde (CID 66366312) is 4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde is O=Cc1c(Cl)ncnc1Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde?
The InChIKey is GVHJRYYDENWTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3O2/c13-10-9(5-20)11(18-6-17-10)19-7-2-1-3-8(4-7)21-12(14,15)16/h1-6H,(H,17,18,19).
What are the key properties of 4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde?
4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde has a molecular weight of 317.65 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).