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

C19H17N7O5 — CID 23482715

IUPACN'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCCc1ccccc1Nc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O5/c1-2-12-6-3-4-9-15(12)22-17-16(26(30)31)18(21-11-20-17)23-24-19(27)13-7-5-8-14(10-13)25(28)29/h3-11H,2H2,1H3,(H,24,27)(H2,20,21,22,23)
InChIKeyPULMYGYCDWQOBZ-UHFFFAOYSA-N
MW423.39 g/mol
LogP3.36
Rot. Bonds8

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

N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 23482715) has the molecular formula C19H17N7O5 and a molecular weight of 423.39 g/mol. Its IUPAC name is N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID23482715
Molecular FormulaC19H17N7O5
Molecular Weight423.39 g/mol
Exact Mass423.13
IUPAC NameN'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCCc1ccccc1Nc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17N7O5/c1-2-12-6-3-4-9-15(12)22-17-16(26(30)31)18(21-11-20-17)23-24-19(27)13-7-5-8-14(10-13)25(28)29/h3-11H,2H2,1H3,(H,24,27)(H2,20,21,22,23)
InChIKeyPULMYGYCDWQOBZ-UHFFFAOYSA-N
XLogP3.36
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 53.36
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

methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
N'-[6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536028
4-N,6-N-bis(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482571
N'-[6-[2-(2,2-diphenylacetyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536019
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-[(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
N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536013
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055
3-nitro-N'-[5-nitro-6-(2-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 23489983
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 23482715) is N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is CCc1ccccc1Nc1ncnc(NNC(=O)c2cccc([N+](=O)[O-])c2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is PULMYGYCDWQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N7O5/c1-2-12-6-3-4-9-15(12)22-17-16(26(30)31)18(21-11-20-17)23-24-19(27)13-7-5-8-14(10-13)25(28)29/h3-11H,2H2,1H3,(H,24,27)(H2,20,21,22,23).
What are the key properties of N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 423.39 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 23482715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).