4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol

C18H20BrClFN5O2 — CID 25071408

IUPAC4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol
SMILESOc1c(Cl)cc(Br)cc1C1CCCN(c2ncc(F)c(N3CCOCC3)n2)N1
InChIInChI=1S/C18H20BrClFN5O2/c19-11-8-12(16(27)13(20)9-11)15-2-1-3-26(24-15)18-22-10-14(21)17(23-18)25-4-6-28-7-5-25/h8-10,15,24,27H,1-7H2
InChIKeyNRKCOEFZAAIKQQ-UHFFFAOYSA-N
MW472.75 g/mol
LogP3.42
Rot. Bonds3

About 4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol

4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol (PubChem CID 25071408) has the molecular formula C18H20BrClFN5O2 and a molecular weight of 472.75 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol
PubChem CID25071408
Molecular FormulaC18H20BrClFN5O2
Molecular Weight472.75 g/mol
Exact Mass471.05
IUPAC Name4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol
SMILESOc1c(Cl)cc(Br)cc1C1CCCN(c2ncc(F)c(N3CCOCC3)n2)N1
InChIInChI=1S/C18H20BrClFN5O2/c19-11-8-12(16(27)13(20)9-11)15-2-1-3-26(24-15)18-22-10-14(21)17(23-18)25-4-6-28-7-5-25/h8-10,15,24,27H,1-7H2
InChIKeyNRKCOEFZAAIKQQ-UHFFFAOYSA-N
XLogP3.42
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.75
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol (CID 25071408) is 4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol is Oc1c(Cl)cc(Br)cc1C1CCCN(c2ncc(F)c(N3CCOCC3)n2)N1.
What is the InChIKey of 4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol?
The InChIKey is NRKCOEFZAAIKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClFN5O2/c19-11-8-12(16(27)13(20)9-11)15-2-1-3-26(24-15)18-22-10-14(21)17(23-18)25-4-6-28-7-5-25/h8-10,15,24,27H,1-7H2.
What are the key properties of 4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol?
4-bromo-2-chloro-6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol has a molecular weight of 472.75 g/mol, XLogP of 3.42, 3 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-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]phenol is sourced from PubChem (CID 25071408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).