N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide

C25H21ClFN5O3 — CID 123823109

IUPACN-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1cc(-c2nccc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)n2)on1
InChIInChI=1S/C25H21ClFN5O3/c1-3-24(33)32(2)14-19-13-22(35-31-19)25-28-10-9-23(30-25)29-18-7-8-21(20(26)12-18)34-15-16-5-4-6-17(27)11-16/h3-13H,1,14-15H2,2H3,(H,28,29,30)
InChIKeyDSCIPJQYGOORES-UHFFFAOYSA-N
MW493.93 g/mol
LogP5.39
Rot. Bonds9

About N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide

N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide (PubChem CID 123823109) has the molecular formula C25H21ClFN5O3 and a molecular weight of 493.93 g/mol. Its IUPAC name is N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide
PubChem CID123823109
Molecular FormulaC25H21ClFN5O3
Molecular Weight493.93 g/mol
Exact Mass493.13
IUPAC NameN-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide
SMILESC=CC(=O)N(C)Cc1cc(-c2nccc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)n2)on1
InChIInChI=1S/C25H21ClFN5O3/c1-3-24(33)32(2)14-19-13-22(35-31-19)25-28-10-9-23(30-25)29-18-7-8-21(20(26)12-18)34-15-16-5-4-6-17(27)11-16/h3-13H,1,14-15H2,2H3,(H,28,29,30)
InChIKeyDSCIPJQYGOORES-UHFFFAOYSA-N
XLogP5.39
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.93
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide?
The IUPAC name of N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide (CID 123823109) is N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide.
What is the SMILES notation for N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide?
The canonical SMILES for N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide is C=CC(=O)N(C)Cc1cc(-c2nccc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)n2)on1.
What is the InChIKey of N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide?
The InChIKey is DSCIPJQYGOORES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O3/c1-3-24(33)32(2)14-19-13-22(35-31-19)25-28-10-9-23(30-25)29-18-7-8-21(20(26)12-18)34-15-16-5-4-6-17(27)11-16/h3-13H,1,14-15H2,2H3,(H,28,29,30).
What are the key properties of N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide?
N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide has a molecular weight of 493.93 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-2-yl]-1,2-oxazol-3-yl]methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 123823109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).