3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde

C20H19FN4O3 — CID 59174341

IUPAC3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C=O)c3)n2)cc1
InChIInChI=1S/C20H19FN4O3/c1-27-9-10-28-17-7-5-15(6-8-17)24-20-22-12-18(21)19(25-20)23-16-4-2-3-14(11-16)13-26/h2-8,11-13H,9-10H2,1H3,(H2,22,23,24,25)
InChIKeyKJDQYJHMVDPTBE-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.94
Rot. Bonds9

About 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde

3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde (PubChem CID 59174341) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde.

Molecular Properties

Compound Name3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde
PubChem CID59174341
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C=O)c3)n2)cc1
InChIInChI=1S/C20H19FN4O3/c1-27-9-10-28-17-7-5-15(6-8-17)24-20-22-12-18(21)19(25-20)23-16-4-2-3-14(11-16)13-26/h2-8,11-13H,9-10H2,1H3,(H2,22,23,24,25)
InChIKeyKJDQYJHMVDPTBE-UHFFFAOYSA-N
XLogP3.94
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde 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 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde?
The IUPAC name of 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde (CID 59174341) is 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde.
What is the SMILES notation for 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde?
The canonical SMILES for 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde is COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(C=O)c3)n2)cc1.
What is the InChIKey of 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde?
The InChIKey is KJDQYJHMVDPTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c1-27-9-10-28-17-7-5-15(6-8-17)24-20-22-12-18(21)19(25-20)23-16-4-2-3-14(11-16)13-26/h2-8,11-13H,9-10H2,1H3,(H2,22,23,24,25).
What are the key properties of 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde?
3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde has a molecular weight of 382.40 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]benzaldehyde is sourced from PubChem (CID 59174341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).