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

C19H17BrN6O4 — CID 23480435

IUPAC2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(C)cc1Nc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C19H17BrN6O4/c1-11-7-8-15(30-2)14(9-11)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)
InChIKeyVTQMHNGDSYGHLW-UHFFFAOYSA-N
MW473.29 g/mol
LogP3.96
Rot. Bonds7

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

2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23480435) has the molecular formula C19H17BrN6O4 and a molecular weight of 473.29 g/mol. Its IUPAC name is 2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23480435
Molecular FormulaC19H17BrN6O4
Molecular Weight473.29 g/mol
Exact Mass472.05
IUPAC Name2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1ccc(C)cc1Nc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C19H17BrN6O4/c1-11-7-8-15(30-2)14(9-11)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)
InChIKeyVTQMHNGDSYGHLW-UHFFFAOYSA-N
XLogP3.96
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.29
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494990
6-N-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480397
N'-[6-(2,5-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23494833
2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23495307
2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535935
2-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479015
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456
N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)-2-methoxybenzohydrazide
CID 22534718
2-bromo-N'-[6-(ethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23487180
2-bromo-N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22530943
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22530945

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 23480435) is 2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is COc1ccc(C)cc1Nc1ncnc(NNC(=O)c2ccccc2Br)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is VTQMHNGDSYGHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O4/c1-11-7-8-15(30-2)14(9-11)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-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 473.29 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-[6-(2-methoxy-5-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23480435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).