N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C19H16N8O7 — CID 22536013

IUPACN'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N8O7/c1-34-14-7-5-11(6-8-14)18(28)24-22-16-15(27(32)33)17(21-10-20-16)23-25-19(29)12-3-2-4-13(9-12)26(30)31/h2-10H,1H3,(H,24,28)(H,25,29)(H2,20,21,22,23)
InChIKeyXXHHIRGAJSPMLJ-UHFFFAOYSA-N
MW468.39 g/mol
LogP1.82
Rot. Bonds9

About N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22536013) has the molecular formula C19H16N8O7 and a molecular weight of 468.39 g/mol. Its IUPAC name is N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID22536013
Molecular FormulaC19H16N8O7
Molecular Weight468.39 g/mol
Exact Mass468.11
IUPAC NameN'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCOc1ccc(C(=O)NNc2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H16N8O7/c1-34-14-7-5-11(6-8-14)18(28)24-22-16-15(27(32)33)17(21-10-20-16)23-25-19(29)12-3-2-4-13(9-12)26(30)31/h2-10H,1H3,(H,24,28)(H,25,29)(H2,20,21,22,23)
InChIKeyXXHHIRGAJSPMLJ-UHFFFAOYSA-N
XLogP1.82
TPSA203.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.39
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536245
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23480901
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
2-bromo-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535935
N'-[6-(2,3-dichloroanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22530950
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 23495471
N'-[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-4-nitrobenzohydrazide
CID 22535170
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055

Frequently Asked Questions

What is the IUPAC name of N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22536013) is N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is COc1ccc(C(=O)NNc2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is XXHHIRGAJSPMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O7/c1-34-14-7-5-11(6-8-14)18(28)24-22-16-15(27(32)33)17(21-10-20-16)23-25-19(29)12-3-2-4-13(9-12)26(30)31/h2-10H,1H3,(H,24,28)(H,25,29)(H2,20,21,22,23).
What are the key properties of N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 468.39 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22536013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).