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

C18H14BrClN6O3 — CID 23485328

IUPAC2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14BrClN6O3/c1-10-6-7-11(8-14(10)20)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)12-4-2-3-5-13(12)19/h2-9H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyXUTXQZHBVLGOEC-UHFFFAOYSA-N
MW477.71 g/mol
LogP4.61
Rot. Bonds6

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

2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23485328) has the molecular formula C18H14BrClN6O3 and a molecular weight of 477.71 g/mol. Its IUPAC name is 2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23485328
Molecular FormulaC18H14BrClN6O3
Molecular Weight477.71 g/mol
Exact Mass476.00
IUPAC Name2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H14BrClN6O3/c1-10-6-7-11(8-14(10)20)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)12-4-2-3-5-13(12)19/h2-9H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyXUTXQZHBVLGOEC-UHFFFAOYSA-N
XLogP4.61
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.71
LogP ≤ 54.61
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

2-chloro-N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479491
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485321
2-chloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535876
2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23495307
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517
2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530943
ethyl 4-[[6-[2-(2-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528943
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23485344
2-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479015
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23485328) is 2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is Cc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is XUTXQZHBVLGOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN6O3/c1-10-6-7-11(8-14(10)20)23-16-15(26(28)29)17(22-9-21-16)24-25-18(27)12-4-2-3-5-13(12)19/h2-9H,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 477.71 g/mol, XLogP of 4.61, 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-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23485328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).