N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide

C17H11BrClN5O4 — CID 22535422

IUPACN'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(Oc2ccc(Br)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H11BrClN5O4/c18-11-3-7-13(8-4-11)28-17-14(24(26)27)15(20-9-21-17)22-23-16(25)10-1-5-12(19)6-2-10/h1-9H,(H,23,25)(H,20,21,22)
InChIKeyLSTDBGXXRVZACR-UHFFFAOYSA-N
MW464.66 g/mol
LogP4.35
Rot. Bonds6

About N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide

N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide (PubChem CID 22535422) has the molecular formula C17H11BrClN5O4 and a molecular weight of 464.66 g/mol. Its IUPAC name is N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
PubChem CID22535422
Molecular FormulaC17H11BrClN5O4
Molecular Weight464.66 g/mol
Exact Mass462.97
IUPAC NameN'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(Oc2ccc(Br)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C17H11BrClN5O4/c18-11-3-7-13(8-4-11)28-17-14(24(26)27)15(20-9-21-17)22-23-16(25)10-1-5-12(19)6-2-10/h1-9H,(H,23,25)(H,20,21,22)
InChIKeyLSTDBGXXRVZACR-UHFFFAOYSA-N
XLogP4.35
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 54.35
H-Bond Donors ≤ 52
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

methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
N'-[6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536493
4-bromo-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535497
4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22531316
N'-[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22536525
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-(5-nitro-6-phenoxypyrimidin-4-yl)pyridine-4-carbohydrazide
CID 22536554
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536228
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070

Frequently Asked Questions

What is the IUPAC name of N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
The IUPAC name of N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide (CID 22535422) is N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide.
What is the SMILES notation for N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
The canonical SMILES for N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide is O=C(NNc1ncnc(Oc2ccc(Br)cc2)c1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
The InChIKey is LSTDBGXXRVZACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClN5O4/c18-11-3-7-13(8-4-11)28-17-14(24(26)27)15(20-9-21-17)22-23-16(25)10-1-5-12(19)6-2-10/h1-9H,(H,23,25)(H,20,21,22).
What are the key properties of N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide has a molecular weight of 464.66 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide is sourced from PubChem (CID 22535422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).