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

C40H33BrCl4N12O3 — CID 158579981

About 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

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 (PubChem CID 158579981) has the molecular formula C40H33BrCl4N12O3 and a molecular weight of 951.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158579981
• Molecular Formula: C40H33BrCl4N12O3
• Molecular Weight: 951.50 g/mol
• Exact Mass: 948.07
• IUPAC Name: 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
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2Cl)c1
• InChI: InChI=1S/C14H13ClN4O.C13H10BrClN4O.C13H10Cl2N4O/c1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13;2*1-2-11(20)17-8-4-3-5-9(6-8)18-12-10(14)7-16-13(15)19-12/h3-8H,1H2,2H3,(H,17,20)(H,16,18,19);2*2-7H,1H2,(H,17,20)(H,16,18,19)
• InChIKey: HTDALMOGXFKFEK-UHFFFAOYSA-N
• XLogP: 10.72
• TPSA: 200.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.50
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2Br)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2C)c1.C=CC(=O)Nc1cccc(Nc2nc(Cl)ncc2Cl)c1.

What is the InChIKey of 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?

The InChIKey is HTDALMOGXFKFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O.C13H10BrClN4O.C13H10Cl2N4O/c1-3-12(20)17-10-5-4-6-11(7-10)18-13-9(2)8-16-14(15)19-13;2*1-2-11(20)17-8-4-3-5-9(6-8)18-12-10(14)7-16-13(15)19-12/h3-8H,1H2,2H3,(H,17,20)(H,16,18,19);2*2-7H,1H2,(H,17,20)(H,16,18,19).

What are the key properties of 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?

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 has a molecular weight of 951.50 g/mol, XLogP of 10.72, 12 rotatable bonds, 6 hydrogen bond donors, and 12 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-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;N-[3-[(2,5-dichloropyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158579981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).