4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

C15H12BrN7O4 — CID 23479009

IUPAC4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cc(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])no1
InChIInChI=1S/C15H12BrN7O4/c1-8-6-11(22-27-8)19-13-12(23(25)26)14(18-7-17-13)20-21-15(24)9-2-4-10(16)5-3-9/h2-7H,1H3,(H,21,24)(H2,17,18,19,20,22)
InChIKeyVGPRYYHNHPUWBB-UHFFFAOYSA-N
MW434.21 g/mol
LogP2.94
Rot. Bonds6

About 4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23479009) has the molecular formula C15H12BrN7O4 and a molecular weight of 434.21 g/mol. Its IUPAC name is 4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23479009
Molecular FormulaC15H12BrN7O4
Molecular Weight434.21 g/mol
Exact Mass433.01
IUPAC Name4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cc(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])no1
InChIInChI=1S/C15H12BrN7O4/c1-8-6-11(22-27-8)19-13-12(23(25)26)14(18-7-17-13)20-21-15(24)9-2-4-10(16)5-3-9/h2-7H,1H3,(H,21,24)(H2,17,18,19,20,22)
InChIKeyVGPRYYHNHPUWBB-UHFFFAOYSA-N
XLogP2.94
TPSA148.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.21
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479015
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
methyl 4-[[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
CID 23478991
N'-[6-(3-acetylanilino)-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 23486160
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22531316
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22535448
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497
4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535472
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23478869
N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22535422

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 23479009) is 4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is Cc1cc(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])no1.
What is the InChIKey of 4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is VGPRYYHNHPUWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN7O4/c1-8-6-11(22-27-8)19-13-12(23(25)26)14(18-7-17-13)20-21-15(24)9-2-4-10(16)5-3-9/h2-7H,1H3,(H,21,24)(H2,17,18,19,20,22).
What are the key properties of 4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 434.21 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23479009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).