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

C13H13BrN4O2 — CID 66310700

IUPAC4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide
SMILESCc1ncn(Cc2ccc(C(=O)NN)cc2)c(=O)c1Br
InChIInChI=1S/C13H13BrN4O2/c1-8-11(14)13(20)18(7-16-8)6-9-2-4-10(5-3-9)12(19)17-15/h2-5,7H,6,15H2,1H3,(H,17,19)
InChIKeyMTOCTZZURWFMFN-UHFFFAOYSA-N
MW337.18 g/mol
LogP0.97
Rot. Bonds3

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

4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide (PubChem CID 66310700) has the molecular formula C13H13BrN4O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide.

Molecular Properties

Compound Name4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide
PubChem CID66310700
Molecular FormulaC13H13BrN4O2
Molecular Weight337.18 g/mol
Exact Mass336.02
IUPAC Name4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide
SMILESCc1ncn(Cc2ccc(C(=O)NN)cc2)c(=O)c1Br
InChIInChI=1S/C13H13BrN4O2/c1-8-11(14)13(20)18(7-16-8)6-9-2-4-10(5-3-9)12(19)17-15/h2-5,7H,6,15H2,1H3,(H,17,19)
InChIKeyMTOCTZZURWFMFN-UHFFFAOYSA-N
XLogP0.97
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide?
The IUPAC name of 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide (CID 66310700) is 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide.
What is the SMILES notation for 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide?
The canonical SMILES for 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide is Cc1ncn(Cc2ccc(C(=O)NN)cc2)c(=O)c1Br.
What is the InChIKey of 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide?
The InChIKey is MTOCTZZURWFMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O2/c1-8-11(14)13(20)18(7-16-8)6-9-2-4-10(5-3-9)12(19)17-15/h2-5,7H,6,15H2,1H3,(H,17,19).
What are the key properties of 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide?
4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide has a molecular weight of 337.18 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide is sourced from PubChem (CID 66310700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).