4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol

C21H18BrClFN5O2 — CID 135467939

IUPAC4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol
SMILESOc1c(Cl)cc(Br)cc1/C(=N/Nc1ncc(F)c(N2CCOCC2)n1)c1ccccc1
InChIInChI=1S/C21H18BrClFN5O2/c22-14-10-15(19(30)16(23)11-14)18(13-4-2-1-3-5-13)27-28-21-25-12-17(24)20(26-21)29-6-8-31-9-7-29/h1-5,10-12,30H,6-9H2,(H,25,26,28)/b27-18+
InChIKeyGPRUCASJTGTWDX-OVVQPSECSA-N
MW506.76 g/mol
LogP4.44
Rot. Bonds5

About 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol

4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol (PubChem CID 135467939) has the molecular formula C21H18BrClFN5O2 and a molecular weight of 506.76 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol
PubChem CID135467939
Molecular FormulaC21H18BrClFN5O2
Molecular Weight506.76 g/mol
Exact Mass505.03
IUPAC Name4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol
SMILESOc1c(Cl)cc(Br)cc1/C(=N/Nc1ncc(F)c(N2CCOCC2)n1)c1ccccc1
InChIInChI=1S/C21H18BrClFN5O2/c22-14-10-15(19(30)16(23)11-14)18(13-4-2-1-3-5-13)27-28-21-25-12-17(24)20(26-21)29-6-8-31-9-7-29/h1-5,10-12,30H,6-9H2,(H,25,26,28)/b27-18+
InChIKeyGPRUCASJTGTWDX-OVVQPSECSA-N
XLogP4.44
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.76
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol (CID 135467939) is 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol is Oc1c(Cl)cc(Br)cc1/C(=N/Nc1ncc(F)c(N2CCOCC2)n1)c1ccccc1.
What is the InChIKey of 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol?
The InChIKey is GPRUCASJTGTWDX-OVVQPSECSA-N. The full InChI is InChI=1S/C21H18BrClFN5O2/c22-14-10-15(19(30)16(23)11-14)18(13-4-2-1-3-5-13)27-28-21-25-12-17(24)20(26-21)29-6-8-31-9-7-29/h1-5,10-12,30H,6-9H2,(H,25,26,28)/b27-18+.
What are the key properties of 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol?
4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol has a molecular weight of 506.76 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-phenylcarbonimidoyl]phenol is sourced from PubChem (CID 135467939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).