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

C18H15N7O5 — CID 22531933

IUPACN'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
SMILESCc1ccccc1Nc1ncnc(NNC(=O)c2ccccc2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C18H15N7O5/c1-11-6-2-4-8-13(11)21-16-15(25(29)30)17(20-10-19-16)22-23-18(26)12-7-3-5-9-14(12)24(27)28/h2-10H,1H3,(H,23,26)(H2,19,20,21,22)
InChIKeyNBSJJGWVKSDOFQ-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.10
Rot. Bonds7

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

N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide (PubChem CID 22531933) has the molecular formula C18H15N7O5 and a molecular weight of 409.36 g/mol. Its IUPAC name is N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
PubChem CID22531933
Molecular FormulaC18H15N7O5
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC NameN'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
SMILESCc1ccccc1Nc1ncnc(NNC(=O)c2ccccc2[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C18H15N7O5/c1-11-6-2-4-8-13(11)21-16-15(25(29)30)17(20-10-19-16)22-23-18(26)12-7-3-5-9-14(12)24(27)28/h2-10H,1H3,(H,23,26)(H2,19,20,21,22)
InChIKeyNBSJJGWVKSDOFQ-UHFFFAOYSA-N
XLogP3.10
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.10
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

2-methyl-N'-[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22535258
N'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 23495456
2-bromo-N'-[6-(2,3-dimethylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23495307
N'-[6-(2,4-dimethoxyanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23494986
ethyl 4-[[5-nitro-6-[2-(2-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528939
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22531951
N'-[6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22530676
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 22528538
4-[[6-[2-(2-methylbenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22535327
N'-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide
CID 23478289
N'-[6-(5-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]naphthalene-1-carbohydrazide
CID 23485963
N'-[6-(3-chloroanilino)-5-nitropyrimidin-4-yl]-2-methylbenzohydrazide
CID 22532517

Frequently Asked Questions

What is the IUPAC name of N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide (CID 22531933) is N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide is Cc1ccccc1Nc1ncnc(NNC(=O)c2ccccc2[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
The InChIKey is NBSJJGWVKSDOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7O5/c1-11-6-2-4-8-13(11)21-16-15(25(29)30)17(20-10-19-16)22-23-18(26)12-7-3-5-9-14(12)24(27)28/h2-10H,1H3,(H,23,26)(H2,19,20,21,22).
What are the key properties of N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide?
N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide has a molecular weight of 409.36 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]-2-nitrobenzohydrazide is sourced from PubChem (CID 22531933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).