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

C19H17BrN6O5 — CID 23494990

IUPAC2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H17BrN6O5/c1-30-11-7-8-14(15(9-11)31-2)23-17-16(26(28)29)18(22-10-21-17)24-25-19(27)12-5-3-4-6-13(12)20/h3-10H,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyYFVIGYOKWHDJIL-UHFFFAOYSA-N
MW489.29 g/mol
LogP3.66
Rot. Bonds8

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

2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23494990) has the molecular formula C19H17BrN6O5 and a molecular weight of 489.29 g/mol. Its IUPAC name is 2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23494990
Molecular FormulaC19H17BrN6O5
Molecular Weight489.29 g/mol
Exact Mass488.04
IUPAC Name2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])c(OC)c1
InChIInChI=1S/C19H17BrN6O5/c1-30-11-7-8-14(15(9-11)31-2)23-17-16(26(28)29)18(22-10-21-17)24-25-19(27)12-5-3-4-6-13(12)20/h3-10H,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyYFVIGYOKWHDJIL-UHFFFAOYSA-N
XLogP3.66
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.29
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23494986
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480435
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535935
2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23495307
2-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479015
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-(4-nitrophenyl)acetohydrazide
CID 23495002
2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23487180
methyl 2-[[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-methylamino]benzoate
CID 23495044
2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530943
4-N-benzhydryl-6-N-(2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23494974
2-methoxy-N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535175

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23494990) is 2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is YFVIGYOKWHDJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O5/c1-30-11-7-8-14(15(9-11)31-2)23-17-16(26(28)29)18(22-10-21-17)24-25-19(27)12-5-3-4-6-13(12)20/h3-10H,1-2H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 489.29 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23494990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).