methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

C19H15N7O7 — CID 22528811

IUPACmethyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H15N7O7/c1-33-19(28)13-7-2-3-8-14(13)22-16-15(26(31)32)17(21-10-20-16)23-24-18(27)11-5-4-6-12(9-11)25(29)30/h2-10H,1H3,(H,24,27)(H2,20,21,22,23)
InChIKeyPPWNGHMWRDETJG-UHFFFAOYSA-N
MW453.37 g/mol
LogP2.58
Rot. Bonds8

About methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate

methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (PubChem CID 22528811) has the molecular formula C19H15N7O7 and a molecular weight of 453.37 g/mol. Its IUPAC name is methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
PubChem CID22528811
Molecular FormulaC19H15N7O7
Molecular Weight453.37 g/mol
Exact Mass453.10
IUPAC Namemethyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H15N7O7/c1-33-19(28)13-7-2-3-8-14(13)22-16-15(26(31)32)17(21-10-20-16)23-24-18(27)11-5-4-6-12(9-11)25(29)30/h2-10H,1H3,(H,24,27)(H2,20,21,22,23)
InChIKeyPPWNGHMWRDETJG-UHFFFAOYSA-N
XLogP2.58
TPSA191.52 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 52.58
H-Bond Donors ≤ 53
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

methyl 2-[[5-nitro-6-[2-(pyridine-4-carbonyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528818
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23482715
methyl 2-[[6-[2-(4-chloro-3-nitrobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528814
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22530685
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543
methyl 2-[[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22527508
methyl 2-[[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23495253
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23480901
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate (CID 22528811) is methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
The InChIKey is PPWNGHMWRDETJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O7/c1-33-19(28)13-7-2-3-8-14(13)22-16-15(26(31)32)17(21-10-20-16)23-24-18(27)11-5-4-6-12(9-11)25(29)30/h2-10H,1H3,(H,24,27)(H2,20,21,22,23).
What are the key properties of methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate has a molecular weight of 453.37 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22528811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).