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

C16H10BrCl2N7O3 — CID 22531329

IUPACN'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10BrCl2N7O3/c17-8-1-4-12(20-6-8)23-14-13(26(28)29)15(22-7-21-14)24-25-16(27)10-3-2-9(18)5-11(10)19/h1-7H,(H,25,27)(H2,20,21,22,23,24)
InChIKeyMAZYNPVHQSOQFZ-UHFFFAOYSA-N
MW499.11 g/mol
LogP4.35
Rot. Bonds6

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

N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide (PubChem CID 22531329) has the molecular formula C16H10BrCl2N7O3 and a molecular weight of 499.11 g/mol. Its IUPAC name is N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
PubChem CID22531329
Molecular FormulaC16H10BrCl2N7O3
Molecular Weight499.11 g/mol
Exact Mass496.94
IUPAC NameN'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
SMILESO=C(NNc1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H10BrCl2N7O3/c17-8-1-4-12(20-6-8)23-14-13(26(28)29)15(22-7-21-14)24-25-16(27)10-3-2-9(18)5-11(10)19/h1-7H,(H,25,27)(H2,20,21,22,23,24)
InChIKeyMAZYNPVHQSOQFZ-UHFFFAOYSA-N
XLogP4.35
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.11
LogP ≤ 54.35
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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Launch Full Analysis

Related Compounds

N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22531316
4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22531303
2,4-dichloro-N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22534722
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478781
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486379
2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide
CID 22536432
2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526397
2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22536463
2,4-dichloro-N'-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22536464

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The IUPAC name of N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide (CID 22531329) is N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide.
What is the SMILES notation for N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The canonical SMILES for N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide is O=C(NNc1ncnc(Nc2ccc(Br)cn2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The InChIKey is MAZYNPVHQSOQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2N7O3/c17-8-1-4-12(20-6-8)23-14-13(26(28)29)15(22-7-21-14)24-25-16(27)10-3-2-9(18)5-11(10)19/h1-7H,(H,25,27)(H2,20,21,22,23,24).
What are the key properties of N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide has a molecular weight of 499.11 g/mol, XLogP of 4.35, 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]-2,4-dichlorobenzohydrazide is sourced from PubChem (CID 22531329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).