N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide

C13H8Cl2FN3O2 — CID 163280499

IUPACN-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C13H8Cl2FN3O2/c1-2-11(20)18-7-3-4-9(16)10(5-7)21-12-8(14)6-17-13(15)19-12/h2-6H,1H2,(H,18,20)
InChIKeyYNSLLHLIDMCKTQ-UHFFFAOYSA-N
MW328.13 g/mol
LogP3.84
Rot. Bonds4

About N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide

N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide (PubChem CID 163280499) has the molecular formula C13H8Cl2FN3O2 and a molecular weight of 328.13 g/mol. Its IUPAC name is N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide
PubChem CID163280499
Molecular FormulaC13H8Cl2FN3O2
Molecular Weight328.13 g/mol
Exact Mass327.00
IUPAC NameN-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(Oc2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C13H8Cl2FN3O2/c1-2-11(20)18-7-3-4-9(16)10(5-7)21-12-8(14)6-17-13(15)19-12/h2-6H,1H2,(H,18,20)
InChIKeyYNSLLHLIDMCKTQ-UHFFFAOYSA-N
XLogP3.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-chloro-2-(4-fluoro-2-methoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 53319302
N-[3-[(2-chloro-5-morpholin-4-ylpyrimidin-4-yl)amino]-4-fluorophenyl]prop-2-enamide
CID 163280640
5-chloro-4-(2-fluoro-5-methylphenoxy)-N-methylpyrimidin-2-amine
CID 80877850
N-[4-[(2,5-dichlorophenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449588
N-[3-[5-chloro-2-(2,3,4-trimethoxyanilino)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336221
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
N-(3,4-diethoxyphenyl)prop-2-enamide
CID 43616319
N-[3-fluoro-4-(4-fluorophenoxy)phenyl]prop-2-enamide
CID 167449680
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 158579981
N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-4-fluorophenyl]acetamide
CID 134308914
N-[4-fluoro-3-[2-[[1-(2-methylpropyl)pyrazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]prop-2-enamide
CID 135329549

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide?
The IUPAC name of N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide (CID 163280499) is N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide?
The canonical SMILES for N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(Oc2nc(Cl)ncc2Cl)c1.
What is the InChIKey of N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide?
The InChIKey is YNSLLHLIDMCKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FN3O2/c1-2-11(20)18-7-3-4-9(16)10(5-7)21-12-8(14)6-17-13(15)19-12/h2-6H,1H2,(H,18,20).
What are the key properties of N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide?
N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide has a molecular weight of 328.13 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dichloropyrimidin-4-yl)oxy-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 163280499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).