N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide

C16H11BrClN7O3 — CID 22531316

IUPACN'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H11BrClN7O3/c17-10-3-6-12(19-7-10)22-14-13(25(27)28)15(21-8-20-14)23-24-16(26)9-1-4-11(18)5-2-9/h1-8H,(H,24,26)(H2,19,20,21,22,23)
InChIKeyPDIVXQZKUOFCBX-UHFFFAOYSA-N
MW464.67 g/mol
LogP3.70
Rot. Bonds6

About N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide

N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide (PubChem CID 22531316) has the molecular formula C16H11BrClN7O3 and a molecular weight of 464.67 g/mol. Its IUPAC name is N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
PubChem CID22531316
Molecular FormulaC16H11BrClN7O3
Molecular Weight464.67 g/mol
Exact Mass462.98
IUPAC NameN'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C16H11BrClN7O3/c17-10-3-6-12(19-7-10)22-14-13(25(27)28)15(21-8-20-14)23-24-16(26)9-1-4-11(18)5-2-9/h1-8H,(H,24,26)(H2,19,20,21,22,23)
InChIKeyPDIVXQZKUOFCBX-UHFFFAOYSA-N
XLogP3.70
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 53.70
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

N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22531329
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
N'-[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22535422
4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22531303
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 23478768
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
4-chloro-N'-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22527698
4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479009
N'-[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22533079
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485321

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
The IUPAC name of N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide (CID 22531316) is N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide.
What is the SMILES notation for N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
The canonical SMILES for N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide is O=C(NNc1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
The InChIKey is PDIVXQZKUOFCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN7O3/c17-10-3-6-12(19-7-10)22-14-13(25(27)28)15(21-8-20-14)23-24-16(26)9-1-4-11(18)5-2-9/h1-8H,(H,24,26)(H2,19,20,21,22,23).
What are the key properties of N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide?
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide has a molecular weight of 464.67 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide is sourced from PubChem (CID 22531316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).