4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde

C12H9ClFN3O — CID 66369186

IUPAC4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde
SMILESCc1ccc(Nc2ncnc(Cl)c2C=O)cc1F
InChIInChI=1S/C12H9ClFN3O/c1-7-2-3-8(4-10(7)14)17-12-9(5-18)11(13)15-6-16-12/h2-6H,1H3,(H,15,16,17)
InChIKeyDITNNFBKWDPULA-UHFFFAOYSA-N
MW265.68 g/mol
LogP3.13
Rot. Bonds3

About 4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde

4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde (PubChem CID 66369186) has the molecular formula C12H9ClFN3O and a molecular weight of 265.68 g/mol. Its IUPAC name is 4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde
PubChem CID66369186
Molecular FormulaC12H9ClFN3O
Molecular Weight265.68 g/mol
Exact Mass265.04
IUPAC Name4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde
SMILESCc1ccc(Nc2ncnc(Cl)c2C=O)cc1F
InChIInChI=1S/C12H9ClFN3O/c1-7-2-3-8(4-10(7)14)17-12-9(5-18)11(13)15-6-16-12/h2-6H,1H3,(H,15,16,17)
InChIKeyDITNNFBKWDPULA-UHFFFAOYSA-N
XLogP3.13
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 53.13
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-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde (CID 66369186) is 4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde is Cc1ccc(Nc2ncnc(Cl)c2C=O)cc1F.
What is the InChIKey of 4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde?
The InChIKey is DITNNFBKWDPULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O/c1-7-2-3-8(4-10(7)14)17-12-9(5-18)11(13)15-6-16-12/h2-6H,1H3,(H,15,16,17).
What are the key properties of 4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde?
4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde has a molecular weight of 265.68 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-fluoro-4-methylanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66369186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).