N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide

C21H21FN6O — CID 89015115

IUPACN'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide
SMILESC=CN(/N=C(/C)N)c1ccc(Nc2nccc(-c3ccc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C21H21FN6O/c1-4-28(27-14(2)23)17-8-6-16(7-9-17)25-21-24-12-11-19(26-21)15-5-10-20(29-3)18(22)13-15/h4-13H,1H2,2-3H3,(H2,23,27)(H,24,25,26)
InChIKeyJDYZOOBSGSGSPJ-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.28
Rot. Bonds7

About N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide

N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide (PubChem CID 89015115) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide.

Molecular Properties

Compound NameN'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide
PubChem CID89015115
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC NameN'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide
SMILESC=CN(/N=C(/C)N)c1ccc(Nc2nccc(-c3ccc(OC)c(F)c3)n2)cc1
InChIInChI=1S/C21H21FN6O/c1-4-28(27-14(2)23)17-8-6-16(7-9-17)25-21-24-12-11-19(26-21)15-5-10-20(29-3)18(22)13-15/h4-13H,1H2,2-3H3,(H2,23,27)(H,24,25,26)
InChIKeyJDYZOOBSGSGSPJ-UHFFFAOYSA-N
XLogP4.28
TPSA88.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide with MolForge

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

Launch Full Analysis

Related Compounds

Zotiraciclib
CID 16739650
4-(3-aminophenyl)-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 20855152
6-(4-Methoxyphenyl)pyrimidine-2,4-diamine
CID 2808121
Pyrazolopyridazine 1
CID 6539361
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
(2s)-2-(4-Methoxy-3,5-Dimethylphenyl)-5-Methyl-2-(3-Pyrimidin-5-Ylphenyl)-2h-Imidazol-4-Amine
CID 49836033
7-(4-Methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 4773323
7-(4-Phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1476968
4-(4-Methoxyphenyl)-6-phenylpyrimidin-2-amine
CID 12293992
Pyrazolo[1,5-b]pyridazine deriv. 42
CID 6539384
4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539410

Frequently Asked Questions

What is the IUPAC name of N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide?
The IUPAC name of N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide (CID 89015115) is N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide.
What is the SMILES notation for N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide?
The canonical SMILES for N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide is C=CN(/N=C(/C)N)c1ccc(Nc2nccc(-c3ccc(OC)c(F)c3)n2)cc1.
What is the InChIKey of N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide?
The InChIKey is JDYZOOBSGSGSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-4-28(27-14(2)23)17-8-6-16(7-9-17)25-21-24-12-11-19(26-21)15-5-10-20(29-3)18(22)13-15/h4-13H,1H2,2-3H3,(H2,23,27)(H,24,25,26).
What are the key properties of N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide?
N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide has a molecular weight of 392.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-ethenyl-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]anilino]ethanimidamide is sourced from PubChem (CID 89015115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).