4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide

C17H17BrN8O3 — CID 22535496

IUPAC4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCCCn2ccnc2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN8O3/c18-13-4-2-12(3-5-13)17(27)24-23-16-14(26(28)29)15(21-10-22-16)20-6-1-8-25-9-7-19-11-25/h2-5,7,9-11H,1,6,8H2,(H,24,27)(H2,20,21,22,23)
InChIKeyGLGHYXNHPLJFRK-UHFFFAOYSA-N
MW461.28 g/mol
LogP2.60
Rot. Bonds9

About 4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide

4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22535496) has the molecular formula C17H17BrN8O3 and a molecular weight of 461.28 g/mol. Its IUPAC name is 4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22535496
Molecular FormulaC17H17BrN8O3
Molecular Weight461.28 g/mol
Exact Mass460.06
IUPAC Name4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCCCn2ccnc2)c1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN8O3/c18-13-4-2-12(3-5-13)17(27)24-23-16-14(26(28)29)15(21-10-22-16)20-6-1-8-25-9-7-19-11-25/h2-5,7,9-11H,1,6,8H2,(H,24,27)(H2,20,21,22,23)
InChIKeyGLGHYXNHPLJFRK-UHFFFAOYSA-N
XLogP2.60
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.28
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225
4-bromo-N'-[6-(furan-2-ylmethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22528671
N'-[6-(butylamino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 23486781
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227
6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494729
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991
4-fluoro-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526537
4-methoxy-N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526549

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22535496) is 4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NCCCn2ccnc2)c1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is GLGHYXNHPLJFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN8O3/c18-13-4-2-12(3-5-13)17(27)24-23-16-14(26(28)29)15(21-10-22-16)20-6-1-8-25-9-7-19-11-25/h2-5,7,9-11H,1,6,8H2,(H,24,27)(H2,20,21,22,23).
What are the key properties of 4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide?
4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 461.28 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).