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

C16H13BrN6O4 — CID 22528671

IUPAC4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCc2ccco2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN6O4/c17-11-5-3-10(4-6-11)16(24)22-21-15-13(23(25)26)14(19-9-20-15)18-8-12-2-1-7-27-12/h1-7,9H,8H2,(H,22,24)(H2,18,19,20,21)
InChIKeyHVTAWKUQZMTENG-UHFFFAOYSA-N
MW433.22 g/mol
LogP3.11
Rot. Bonds7

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

4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22528671) has the molecular formula C16H13BrN6O4 and a molecular weight of 433.22 g/mol. Its IUPAC name is 4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22528671
Molecular FormulaC16H13BrN6O4
Molecular Weight433.22 g/mol
Exact Mass432.02
IUPAC Name4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCc2ccco2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN6O4/c17-11-5-3-10(4-6-11)16(24)22-21-15-13(23(25)26)14(19-9-20-15)18-8-12-2-1-7-27-12/h1-7,9H,8H2,(H,22,24)(H2,18,19,20,21)
InChIKeyHVTAWKUQZMTENG-UHFFFAOYSA-N
XLogP3.11
TPSA135.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.22
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22528666
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22535448
6-N-(furan-2-ylmethyl)-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22528636
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 23488172
4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535496
4-bromo-N-(furan-2-ylmethyl)-3-nitropyridin-2-amine
CID 24903357
6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528665
4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479009
N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536805
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22528671) is 4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NCc2ccco2)c1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is HVTAWKUQZMTENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN6O4/c17-11-5-3-10(4-6-11)16(24)22-21-15-13(23(25)26)14(19-9-20-15)18-8-12-2-1-7-27-12/h1-7,9H,8H2,(H,22,24)(H2,18,19,20,21).
What are the key properties of 4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 433.22 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22528671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).