4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide

C13H13BrN4O3 — CID 66310652

IUPAC4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide
SMILESNNC(=O)c1ccc(OCCn2cncc(Br)c2=O)cc1
InChIInChI=1S/C13H13BrN4O3/c14-11-7-16-8-18(13(11)20)5-6-21-10-3-1-9(2-4-10)12(19)17-15/h1-4,7-8H,5-6,15H2,(H,17,19)
InChIKeyHJXDKNIVAYTPBZ-UHFFFAOYSA-N
MW353.18 g/mol
LogP0.69
Rot. Bonds5

About 4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide

4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide (PubChem CID 66310652) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide.

Molecular Properties

Compound Name4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide
PubChem CID66310652
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide
SMILESNNC(=O)c1ccc(OCCn2cncc(Br)c2=O)cc1
InChIInChI=1S/C13H13BrN4O3/c14-11-7-16-8-18(13(11)20)5-6-21-10-3-1-9(2-4-10)12(19)17-15/h1-4,7-8H,5-6,15H2,(H,17,19)
InChIKeyHJXDKNIVAYTPBZ-UHFFFAOYSA-N
XLogP0.69
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-(2-phenoxyethyl)pyrimidin-4-one
CID 66310199
5-bromo-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 66311062
4-(2-pyrrolidin-1-ylethoxy)benzohydrazide
CID 63570602
3-[2-(4-aminophenoxy)ethyl]-5-iodopyrimidin-4-one
CID 66308617
4-[2-(5-methylimidazol-1-yl)ethoxy]benzoic acid
CID 82513648
4-[2-(4-chloropyrazol-1-yl)ethoxy]benzohydrazide
CID 55214069
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide
CID 66310221
4-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]benzohydrazide
CID 63581294
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzohydrazide
CID 55213254
4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethoxy]benzohydrazide
CID 63577103
4-[2-(4-iodophenoxy)ethoxy]benzohydrazide
CID 63576077
5-bromo-3-[3-(methylamino)propyl]pyrimidin-4-one
CID 66310640

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide?
The IUPAC name of 4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide (CID 66310652) is 4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide.
What is the SMILES notation for 4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide?
The canonical SMILES for 4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide is NNC(=O)c1ccc(OCCn2cncc(Br)c2=O)cc1.
What is the InChIKey of 4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide?
The InChIKey is HJXDKNIVAYTPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c14-11-7-16-8-18(13(11)20)5-6-21-10-3-1-9(2-4-10)12(19)17-15/h1-4,7-8H,5-6,15H2,(H,17,19).
What are the key properties of 4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide?
4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide has a molecular weight of 353.18 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide is sourced from PubChem (CID 66310652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).