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

C16H16BrClFN5O2 — CID 135425239

IUPAC4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1ncc(F)c(N2CCOCC2)n1)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C16H16BrClFN5O2/c1-9(11-6-10(17)7-12(18)14(11)25)22-23-16-20-8-13(19)15(21-16)24-2-4-26-5-3-24/h6-8,25H,2-5H2,1H3,(H,20,21,23)/b22-9+
InChIKeyGCBNMBMGJAEONO-LSFURLLWSA-N
MW444.69 g/mol
LogP3.41
Rot. Bonds4

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

4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol (PubChem CID 135425239) has the molecular formula C16H16BrClFN5O2 and a molecular weight of 444.69 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol
PubChem CID135425239
Molecular FormulaC16H16BrClFN5O2
Molecular Weight444.69 g/mol
Exact Mass443.02
IUPAC Name4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1ncc(F)c(N2CCOCC2)n1)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C16H16BrClFN5O2/c1-9(11-6-10(17)7-12(18)14(11)25)22-23-16-20-8-13(19)15(21-16)24-2-4-26-5-3-24/h6-8,25H,2-5H2,1H3,(H,20,21,23)/b22-9+
InChIKeyGCBNMBMGJAEONO-LSFURLLWSA-N
XLogP3.41
TPSA82.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 53.41
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-methylcarbonimidoyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol (CID 135425239) is 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol is C/C(=N\Nc1ncc(F)c(N2CCOCC2)n1)c1cc(Br)cc(Cl)c1O.
What is the InChIKey of 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is GCBNMBMGJAEONO-LSFURLLWSA-N. The full InChI is InChI=1S/C16H16BrClFN5O2/c1-9(11-6-10(17)7-12(18)14(11)25)22-23-16-20-8-13(19)15(21-16)24-2-4-26-5-3-24/h6-8,25H,2-5H2,1H3,(H,20,21,23)/b22-9+.
What are the key properties of 4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol?
4-bromo-2-chloro-6-[(E)-N-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 444.69 g/mol, XLogP of 3.41, 4 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-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135425239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).