2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

C15H16BrFN6O2 — CID 136633987

IUPAC2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESNc1cc(Br)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1O
InChIInChI=1S/C15H16BrFN6O2/c16-10-5-9(13(24)12(18)6-10)7-20-22-15-19-8-11(17)14(21-15)23-1-3-25-4-2-23/h5-8,24H,1-4,18H2,(H,19,21,22)/b20-7+
InChIKeyIOJOGEDKXGJWIH-IFRROFPPSA-N
MW411.24 g/mol
LogP1.95
Rot. Bonds4

About 2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol

2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (PubChem CID 136633987) has the molecular formula C15H16BrFN6O2 and a molecular weight of 411.24 g/mol. Its IUPAC name is 2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
PubChem CID136633987
Molecular FormulaC15H16BrFN6O2
Molecular Weight411.24 g/mol
Exact Mass410.05
IUPAC Name2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
SMILESNc1cc(Br)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1O
InChIInChI=1S/C15H16BrFN6O2/c16-10-5-9(13(24)12(18)6-10)7-20-22-15-19-8-11(17)14(21-15)23-1-3-25-4-2-23/h5-8,24H,1-4,18H2,(H,19,21,22)/b20-7+
InChIKeyIOJOGEDKXGJWIH-IFRROFPPSA-N
XLogP1.95
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 5188555
4-bromo-2-chloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135627830
2,6-dibromo-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 3456586
2,4-dichloro-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 135846631
2,4-dibromo-6-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 135515693
N-[(E)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 126071252
1-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]naphthalen-2-ol
CID 135684617
N-[[1-(4-bromophenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
CID 3111583
2-chloro-4-[3-[difluoro(phosphanyl)methyl]phenyl]-6-[(Z)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol
CID 138508473
CID 172923980
CID 172923980
5-fluoro-N-[(Z)-(3-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 129106591
5-fluoro-4-morpholin-4-yl-N-[(Z)-(4-morpholin-4-yl-3-nitrosophenyl)methylideneamino]pyrimidin-2-amine
CID 118070379

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol (CID 136633987) is 2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is Nc1cc(Br)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1O.
What is the InChIKey of 2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
The InChIKey is IOJOGEDKXGJWIH-IFRROFPPSA-N. The full InChI is InChI=1S/C15H16BrFN6O2/c16-10-5-9(13(24)12(18)6-10)7-20-22-15-19-8-11(17)14(21-15)23-1-3-25-4-2-23/h5-8,24H,1-4,18H2,(H,19,21,22)/b20-7+.
What are the key properties of 2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol?
2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol has a molecular weight of 411.24 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136633987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).