4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

C22H20BrCl2FN6O2 — CID 135611176

IUPAC4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESCc1cccc(Cl)c1Nc1c(Br)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C22H20BrCl2FN6O2/c1-12-3-2-4-15(24)18(12)29-19-14(23)9-13(20(33)17(19)25)10-28-31-22-27-11-16(26)21(30-22)32-5-7-34-8-6-32/h2-4,9-11,29,33H,5-8H2,1H3,(H,27,30,31)/b28-10-
InChIKeyUUPNUPAGKXAVJA-LGUSAWBASA-N
MW570.25 g/mol
LogP5.73
Rot. Bonds6

About 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 135611176) has the molecular formula C22H20BrCl2FN6O2 and a molecular weight of 570.25 g/mol. Its IUPAC name is 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
PubChem CID135611176
Molecular FormulaC22H20BrCl2FN6O2
Molecular Weight570.25 g/mol
Exact Mass568.02
IUPAC Name4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESCc1cccc(Cl)c1Nc1c(Br)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl
InChIInChI=1S/C22H20BrCl2FN6O2/c1-12-3-2-4-15(24)18(12)29-19-14(23)9-13(20(33)17(19)25)10-28-31-22-27-11-16(26)21(30-22)32-5-7-34-8-6-32/h2-4,9-11,29,33H,5-8H2,1H3,(H,27,30,31)/b28-10-
InChIKeyUUPNUPAGKXAVJA-LGUSAWBASA-N
XLogP5.73
TPSA94.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.25
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 135611176) is 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is Cc1cccc(Cl)c1Nc1c(Br)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(O)c1Cl.
What is the InChIKey of 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is UUPNUPAGKXAVJA-LGUSAWBASA-N. The full InChI is InChI=1S/C22H20BrCl2FN6O2/c1-12-3-2-4-15(24)18(12)29-19-14(23)9-13(20(33)17(19)25)10-28-31-22-27-11-16(26)21(30-22)32-5-7-34-8-6-32/h2-4,9-11,29,33H,5-8H2,1H3,(H,27,30,31)/b28-10-.
What are the key properties of 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 570.25 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-3-(2-chloro-6-methylanilino)-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135611176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).