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

C19H17BrN6O3 — CID 23495307

IUPAC2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])c1C
InChIInChI=1S/C19H17BrN6O3/c1-11-6-5-9-15(12(11)2)23-17-16(26(28)29)18(22-10-21-17)24-25-19(27)13-7-3-4-8-14(13)20/h3-10H,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyMKGWLBZWSNTHCH-UHFFFAOYSA-N
MW457.29 g/mol
LogP4.26
Rot. Bonds6

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

2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23495307) has the molecular formula C19H17BrN6O3 and a molecular weight of 457.29 g/mol. Its IUPAC name is 2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23495307
Molecular FormulaC19H17BrN6O3
Molecular Weight457.29 g/mol
Exact Mass456.05
IUPAC Name2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])c1C
InChIInChI=1S/C19H17BrN6O3/c1-11-6-5-9-15(12(11)2)23-17-16(26(28)29)18(22-10-21-17)24-25-19(27)13-7-3-4-8-14(13)20/h3-10H,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyMKGWLBZWSNTHCH-UHFFFAOYSA-N
XLogP4.26
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 54.26
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-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530943
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480435
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22531933
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23487180
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 23495322
2-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479015
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456
2-bromo-N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494990
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535935

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23495307) is 2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is Cc1cccc(Nc2ncnc(NNC(=O)c3ccccc3Br)c2[N+](=O)[O-])c1C.
What is the InChIKey of 2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is MKGWLBZWSNTHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O3/c1-11-6-5-9-15(12(11)2)23-17-16(26(28)29)18(22-10-21-17)24-25-19(27)13-7-3-4-8-14(13)20/h3-10H,1-2H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 457.29 g/mol, XLogP of 4.26, 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-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23495307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).