N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide

C52H38Br2Cl6N14O6 — CID 157091389

IUPACN-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2Cl)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C13H10BrClN4O.C13H9BrClN3O2.C13H10Cl2N4O.C13H9Cl2N3O2/c1-2-11(20)17-8-4-3-5-9(6-8)18-12-10(14)7-16-13(15)19-12;1-2-11(19)17-8-4-3-5-9(6-8)20-12-10(14)7-16-13(15)18-12;1-2-11(20)17-8-4-3-5-9(6-8)18-12-10(14)7-16-13(15)19-12;1-2-11(19)17-8-4-3-5-9(6-8)20-12-10(14)7-16-13(15)18-12/h2-7H,1H2,(H,17,20)(H,16,18,19);2-7H,1H2,(H,17,19);2-7H,1H2,(H,17,20)(H,16,18,19);2-7H,1H2,(H,17,19)
InChIKeyAERZSWKFPCGYQW-UHFFFAOYSA-N
MW1327.49 g/mol
LogP14.92
Rot. Bonds16

About N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide

N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide (PubChem CID 157091389) has the molecular formula C52H38Br2Cl6N14O6 and a molecular weight of 1327.49 g/mol. Its IUPAC name is N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide
PubChem CID157091389
Molecular FormulaC52H38Br2Cl6N14O6
Molecular Weight1327.49 g/mol
Exact Mass1321.96
IUPAC NameN-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2Cl)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Cl)c1
InChIInChI=1S/C13H10BrClN4O.C13H9BrClN3O2.C13H10Cl2N4O.C13H9Cl2N3O2/c1-2-11(20)17-8-4-3-5-9(6-8)18-12-10(14)7-16-13(15)19-12;1-2-11(19)17-8-4-3-5-9(6-8)20-12-10(14)7-16-13(15)18-12;1-2-11(20)17-8-4-3-5-9(6-8)18-12-10(14)7-16-13(15)19-12;1-2-11(19)17-8-4-3-5-9(6-8)20-12-10(14)7-16-13(15)18-12/h2-7H,1H2,(H,17,20)(H,16,18,19);2-7H,1H2,(H,17,19);2-7H,1H2,(H,17,20)(H,16,18,19);2-7H,1H2,(H,17,19)
InChIKeyAERZSWKFPCGYQW-UHFFFAOYSA-N
XLogP14.92
TPSA262.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001327.49
LogP ≤ 514.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide (CID 157091389) is N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2Cl)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2Cl)c1.
What is the InChIKey of N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide?
The InChIKey is AERZSWKFPCGYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN4O.C13H9BrClN3O2.C13H10Cl2N4O.C13H9Cl2N3O2/c1-2-11(20)17-8-4-3-5-9(6-8)18-12-10(14)7-16-13(15)19-12;1-2-11(19)17-8-4-3-5-9(6-8)20-12-10(14)7-16-13(15)18-12;1-2-11(20)17-8-4-3-5-9(6-8)18-12-10(14)7-16-13(15)19-12;1-2-11(19)17-8-4-3-5-9(6-8)20-12-10(14)7-16-13(15)18-12/h2-7H,1H2,(H,17,20)(H,16,18,19);2-7H,1H2,(H,17,19);2-7H,1H2,(H,17,20)(H,16,18,19);2-7H,1H2,(H,17,19).
What are the key properties of N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide?
N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide has a molecular weight of 1327.49 g/mol, XLogP of 14.92, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-bromo-2-chloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(5-bromo-2-chloropyrimidin-4-yl)oxyphenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-(2,5-dichloropyrimidin-4-yl)oxyphenyl]prop-2-enamide is sourced from PubChem (CID 157091389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).