2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol

C9H12BrN3O2 — CID 142912429

IUPAC2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol
SMILESCCC(CO)O/N=C/c1ncc(Br)cn1
InChIInChI=1S/C9H12BrN3O2/c1-2-8(6-14)15-13-5-9-11-3-7(10)4-12-9/h3-5,8,14H,2,6H2,1H3/b13-5+
InChIKeyWBOPKLUORCNNGD-WLRTZDKTSA-N
MW274.12 g/mol
LogP1.36
Rot. Bonds5

About 2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol

2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol (PubChem CID 142912429) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol.

Molecular Properties

Compound Name2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol
PubChem CID142912429
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol
SMILESCCC(CO)O/N=C/c1ncc(Br)cn1
InChIInChI=1S/C9H12BrN3O2/c1-2-8(6-14)15-13-5-9-11-3-7(10)4-12-9/h3-5,8,14H,2,6H2,1H3/b13-5+
InChIKeyWBOPKLUORCNNGD-WLRTZDKTSA-N
XLogP1.36
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate
CID 143143130
1-(5-bromopyrimidin-2-yl)ethane-1,2-diol
CID 130836897
5-bromo-2-butan-2-ylpyrimidine
CID 130120212
2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane
CID 143143145
2-[(5-bromopyrimidin-2-yl)-pentan-3-ylamino]ethanol
CID 55251383
(2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol
CID 104980532
5-bromopyrimidine-2-carbothialdehyde
CID 87359020
2-[(5-bromo-2-pyridinyl)amino]butan-1-ol
CID 43500164
5-bromo-2-pentan-3-yloxypyridine-3-carbonitrile
CID 76848523
5-bromo-2-(2-propan-2-yloxyethoxy)pyrimidine
CID 63867544
5-bromo-2-chloro-N-[(2R)-1-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 103919732
2-[(5-bromo-3-methyl-2-pyridinyl)amino]-3-methoxypropan-1-ol
CID 106186160

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol?
The IUPAC name of 2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol (CID 142912429) is 2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol.
What is the SMILES notation for 2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol?
The canonical SMILES for 2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol is CCC(CO)O/N=C/c1ncc(Br)cn1.
What is the InChIKey of 2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol?
The InChIKey is WBOPKLUORCNNGD-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H12BrN3O2/c1-2-8(6-14)15-13-5-9-11-3-7(10)4-12-9/h3-5,8,14H,2,6H2,1H3/b13-5+.
What are the key properties of 2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol?
2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol has a molecular weight of 274.12 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-bromopyrimidin-2-yl)methylideneamino]oxybutan-1-ol is sourced from PubChem (CID 142912429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).