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

C12H11BrN4O2 — CID 66310221

IUPAC2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1ccccc1Cn1cncc(Br)c1=O
InChIInChI=1S/C12H11BrN4O2/c13-10-5-15-7-17(12(10)19)6-8-3-1-2-4-9(8)11(18)16-14/h1-5,7H,6,14H2,(H,16,18)
InChIKeyPSMAJTDQDJHTSN-UHFFFAOYSA-N
MW323.15 g/mol
LogP0.66
Rot. Bonds3

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

2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide (PubChem CID 66310221) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide
PubChem CID66310221
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide
SMILESNNC(=O)c1ccccc1Cn1cncc(Br)c1=O
InChIInChI=1S/C12H11BrN4O2/c13-10-5-15-7-17(12(10)19)6-8-3-1-2-4-9(8)11(18)16-14/h1-5,7H,6,14H2,(H,16,18)
InChIKeyPSMAJTDQDJHTSN-UHFFFAOYSA-N
XLogP0.66
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]phenyl]acetic acid
CID 115461232
5-bromo-3-[(2-fluorophenyl)methyl]pyrimidin-4-one
CID 66310417
5-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-2-methylfuran-3-carbohydrazide
CID 66310867
3-[(3-amino-2-fluorophenyl)methyl]-5-bromopyrimidin-4-one
CID 107347719
2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzohydrazide
CID 80582908
4-[(5-bromo-6-oxopyrimidin-1-yl)methyl]-3-fluorobenzamide
CID 66308705
4-[2-(5-bromo-6-oxopyrimidin-1-yl)ethoxy]benzohydrazide
CID 66310652
5-bromo-3-[(3-chloro-4-pyridinyl)methyl]pyrimidin-4-one
CID 66310203
5-bromo-3-[(5-chloro-2-fluorophenyl)methyl]pyrimidin-4-one
CID 102974911
5-bromo-3-[(5-bromo-2-fluorophenyl)methyl]pyrimidin-4-one
CID 66309355
2-(1,3-dihydroisoindol-2-ylmethyl)benzohydrazide
CID 63573353
methyl 3-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzoate
CID 42883415

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide?
The IUPAC name of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide (CID 66310221) is 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide?
The canonical SMILES for 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide is NNC(=O)c1ccccc1Cn1cncc(Br)c1=O.
What is the InChIKey of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide?
The InChIKey is PSMAJTDQDJHTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c13-10-5-15-7-17(12(10)19)6-8-3-1-2-4-9(8)11(18)16-14/h1-5,7H,6,14H2,(H,16,18).
What are the key properties of 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide?
2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide has a molecular weight of 323.15 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-6-oxopyrimidin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 66310221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).