2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide

C13H13BrN6O3 — CID 23487180

IUPAC2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN6O3/c1-2-15-11-10(20(22)23)12(17-7-16-11)18-19-13(21)8-5-3-4-6-9(8)14/h3-7H,2H2,1H3,(H,19,21)(H2,15,16,17,18)
InChIKeyJHPZPINMIAGHBX-UHFFFAOYSA-N
MW381.19 g/mol
LogP2.34
Rot. Bonds6

About 2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide

2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23487180) has the molecular formula C13H13BrN6O3 and a molecular weight of 381.19 g/mol. Its IUPAC name is 2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23487180
Molecular FormulaC13H13BrN6O3
Molecular Weight381.19 g/mol
Exact Mass380.02
IUPAC Name2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCCNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C13H13BrN6O3/c1-2-15-11-10(20(22)23)12(17-7-16-11)18-19-13(21)8-5-3-4-6-9(8)14/h3-7H,2H2,1H3,(H,19,21)(H2,15,16,17,18)
InChIKeyJHPZPINMIAGHBX-UHFFFAOYSA-N
XLogP2.34
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535935
ethyl 4-[[6-[2-(2-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528943
2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23495307
2-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479015
2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530943
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480435
2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494990
2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-2-fluorobenzohydrazide
CID 22535789
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23487392
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23487180) is 2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide is CCNc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is JHPZPINMIAGHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN6O3/c1-2-15-11-10(20(22)23)12(17-7-16-11)18-19-13(21)8-5-3-4-6-9(8)14/h3-7H,2H2,1H3,(H,19,21)(H2,15,16,17,18).
What are the key properties of 2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 381.19 g/mol, XLogP of 2.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23487180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).