4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde

C13H11ClFN3O — CID 80732979

IUPAC4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Nc2cccc(F)c2C)n1
InChIInChI=1S/C13H11ClFN3O/c1-7-10(15)4-3-5-11(7)18-13-9(6-19)12(14)16-8(2)17-13/h3-6H,1-2H3,(H,16,17,18)
InChIKeyBPGUCEOQQNFBBI-UHFFFAOYSA-N
MW279.70 g/mol
LogP3.44
Rot. Bonds3

About 4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80732979) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is 4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde
PubChem CID80732979
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Nc2cccc(F)c2C)n1
InChIInChI=1S/C13H11ClFN3O/c1-7-10(15)4-3-5-11(7)18-13-9(6-19)12(14)16-8(2)17-13/h3-6H,1-2H3,(H,16,17,18)
InChIKeyBPGUCEOQQNFBBI-UHFFFAOYSA-N
XLogP3.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde (CID 80732979) is 4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Nc2cccc(F)c2C)n1.
What is the InChIKey of 4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is BPGUCEOQQNFBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c1-7-10(15)4-3-5-11(7)18-13-9(6-19)12(14)16-8(2)17-13/h3-6H,1-2H3,(H,16,17,18).
What are the key properties of 4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-(3-fluoro-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 279.70 g/mol, XLogP of 3.44, 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-2-methylanilino)-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).