N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C17H14N8O5 — CID 23480901

IUPACN'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCc1cccc(Nc2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])n1
InChIInChI=1S/C17H14N8O5/c1-10-4-2-7-13(20-10)21-15-14(25(29)30)16(19-9-18-15)22-23-17(26)11-5-3-6-12(8-11)24(27)28/h2-9H,1H3,(H,23,26)(H2,18,19,20,21,22)
InChIKeyQUXZPFUBROAWMF-UHFFFAOYSA-N
MW410.35 g/mol
LogP2.50
Rot. Bonds7

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

N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 23480901) has the molecular formula C17H14N8O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
PubChem CID23480901
Molecular FormulaC17H14N8O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC NameN'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
SMILESCc1cccc(Nc2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])n1
InChIInChI=1S/C17H14N8O5/c1-10-4-2-7-13(20-10)21-15-14(25(29)30)16(19-9-18-15)22-23-17(26)11-5-3-6-12(8-11)24(27)28/h2-9H,1H3,(H,23,26)(H2,18,19,20,21,22)
InChIKeyQUXZPFUBROAWMF-UHFFFAOYSA-N
XLogP2.50
TPSA178.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]pyridine-3-carbohydrazide
CID 23480909
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
3-nitro-N'-[5-nitro-6-(pyridin-4-ylamino)pyrimidin-4-yl]benzohydrazide
CID 23482039
N'-[6-(2-ethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23482715
N'-[6-[(4-methyl-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22534334
2-methoxy-N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480902
methyl 2-[[5-nitro-6-[2-(3-nitrobenzoyl)hydrazinyl]pyrimidin-4-yl]amino]benzoate
CID 22528811
N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22536055
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
N'-[6-(3-methoxypropylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 22526543

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 23480901) is N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is Cc1cccc(Nc2ncnc(NNC(=O)c3cccc([N+](=O)[O-])c3)c2[N+](=O)[O-])n1.
What is the InChIKey of N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
The InChIKey is QUXZPFUBROAWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N8O5/c1-10-4-2-7-13(20-10)21-15-14(25(29)30)16(19-9-18-15)22-23-17(26)11-5-3-6-12(8-11)24(27)28/h2-9H,1H3,(H,23,26)(H2,18,19,20,21,22).
What are the key properties of N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?
N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 410.35 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 23480901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).