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

C19H16BrClN6O5 — CID 22535472

IUPAC4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1cc(OC)c(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H16BrClN6O5/c1-31-14-8-15(32-2)13(7-12(14)21)24-17-16(27(29)30)18(23-9-22-17)25-26-19(28)10-3-5-11(20)6-4-10/h3-9H,1-2H3,(H,26,28)(H2,22,23,24,25)
InChIKeyPZDFIIHEHICFLA-UHFFFAOYSA-N
MW523.73 g/mol
LogP4.32
Rot. Bonds8

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

4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 22535472) has the molecular formula C19H16BrClN6O5 and a molecular weight of 523.73 g/mol. Its IUPAC name is 4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID22535472
Molecular FormulaC19H16BrClN6O5
Molecular Weight523.73 g/mol
Exact Mass522.01
IUPAC Name4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCOc1cc(OC)c(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C19H16BrClN6O5/c1-31-14-8-15(32-2)13(7-12(14)21)24-17-16(27(29)30)18(23-9-22-17)25-26-19(28)10-3-5-11(20)6-4-10/h3-9H,1-2H3,(H,26,28)(H2,22,23,24,25)
InChIKeyPZDFIIHEHICFLA-UHFFFAOYSA-N
XLogP4.32
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.73
LogP ≤ 54.32
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-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535718
4-bromo-N'-[6-[2-chloro-5-(trifluoromethyl)anilino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479723
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22534141
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22530950
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
N'-[6-(2,5-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methylbenzohydrazide
CID 22530804
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484937
4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479009
4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536245

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide (CID 22535472) is 4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide is COc1cc(OC)c(Nc2ncnc(NNC(=O)c3ccc(Br)cc3)c2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is PZDFIIHEHICFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN6O5/c1-31-14-8-15(32-2)13(7-12(14)21)24-17-16(27(29)30)18(23-9-22-17)25-26-19(28)10-3-5-11(20)6-4-10/h3-9H,1-2H3,(H,26,28)(H2,22,23,24,25).
What are the key properties of 4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide?
4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 523.73 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[6-(5-chloro-2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22535472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).