2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide

C17H11BrCl2N6O3 — CID 22530943

IUPAC2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C17H11BrCl2N6O3/c18-10-5-2-1-4-9(10)17(27)25-24-16-14(26(28)29)15(21-8-22-16)23-12-7-3-6-11(19)13(12)20/h1-8H,(H,25,27)(H2,21,22,23,24)
InChIKeyNTSYTWBMAIFEBV-UHFFFAOYSA-N
MW498.12 g/mol
LogP4.95
Rot. Bonds6

About 2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide

2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22530943) has the molecular formula C17H11BrCl2N6O3 and a molecular weight of 498.12 g/mol. Its IUPAC name is 2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22530943
Molecular FormulaC17H11BrCl2N6O3
Molecular Weight498.12 g/mol
Exact Mass495.95
IUPAC Name2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C17H11BrCl2N6O3/c18-10-5-2-1-4-9(10)17(27)25-24-16-14(26(28)29)15(21-8-22-16)23-12-7-3-6-11(19)13(12)20/h1-8H,(H,25,27)(H2,21,22,23,24)
InChIKeyNTSYTWBMAIFEBV-UHFFFAOYSA-N
XLogP4.95
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.12
LogP ≤ 54.95
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

N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22530945
2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23495307
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22530950
2-chloro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535872
2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23487180
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480435
2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491
2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494990
4-N-(2,3-dichlorophenyl)-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22530903
2-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479015

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22530943) is 2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(Nc2cccc(Cl)c2Cl)c1[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of 2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is NTSYTWBMAIFEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrCl2N6O3/c18-10-5-2-1-4-9(10)17(27)25-24-16-14(26(28)29)15(21-8-22-16)23-12-7-3-6-11(19)13(12)20/h1-8H,(H,25,27)(H2,21,22,23,24).
What are the key properties of 2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 498.12 g/mol, XLogP of 4.95, 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-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22530943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).