N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide

C22H22N4O4 — CID 67966802

IUPACN-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3OC)ncc2C)c1
InChIInChI=1S/C22H22N4O4/c1-5-19(27)24-15-8-6-9-16(12-15)30-21-14(2)13-23-22(26-21)25-17-10-7-11-18(28-3)20(17)29-4/h5-13H,1H2,2-4H3,(H,24,27)(H,23,25,26)
InChIKeyRUCRPDKKNDFQRM-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.46
Rot. Bonds8

About N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 67966802) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID67966802
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC NameN-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3OC)ncc2C)c1
InChIInChI=1S/C22H22N4O4/c1-5-19(27)24-15-8-6-9-16(12-15)30-21-14(2)13-23-22(26-21)25-17-10-7-11-18(28-3)20(17)29-4/h5-13H,1H2,2-4H3,(H,24,27)(H,23,25,26)
InChIKeyRUCRPDKKNDFQRM-UHFFFAOYSA-N
XLogP4.46
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide 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 N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 67966802) is N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3cccc(OC)c3OC)ncc2C)c1.
What is the InChIKey of N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is RUCRPDKKNDFQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-5-19(27)24-15-8-6-9-16(12-15)30-21-14(2)13-23-22(26-21)25-17-10-7-11-18(28-3)20(17)29-4/h5-13H,1H2,2-4H3,(H,24,27)(H,23,25,26).
What are the key properties of N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 406.44 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 67966802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).