N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

C15H12N8O3 — CID 23493345

IUPACN'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESN#CCN(CC#N)c1ncnc(NNC(=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H12N8O3/c16-6-8-22(9-7-17)14-12(23(25)26)13(18-10-19-14)20-21-15(24)11-4-2-1-3-5-11/h1-5,10H,8-9H2,(H,21,24)(H,18,19,20)
InChIKeyRKXYQECSNGOQNQ-UHFFFAOYSA-N
MW352.31 g/mol
LogP1.00
Rot. Bonds7

About N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23493345) has the molecular formula C15H12N8O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23493345
Molecular FormulaC15H12N8O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC NameN'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESN#CCN(CC#N)c1ncnc(NNC(=O)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C15H12N8O3/c16-6-8-22(9-7-17)14-12(23(25)26)13(18-10-19-14)20-21-15(24)11-4-2-1-3-5-11/h1-5,10H,8-9H2,(H,21,24)(H,18,19,20)
InChIKeyRKXYQECSNGOQNQ-UHFFFAOYSA-N
XLogP1.00
TPSA160.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 23493359
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488754
2-[(6-anilino-5-nitropyrimidin-4-yl)-(cyanomethyl)amino]acetonitrile
CID 23493315
4-[[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 23493421
2-[cyanomethyl-[6-(2-fluoroanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23493294
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23488375
3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
N'-[6-(2-ethoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535053
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23488775

Frequently Asked Questions

What is the IUPAC name of N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 23493345) is N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is N#CCN(CC#N)c1ncnc(NNC(=O)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is RKXYQECSNGOQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N8O3/c16-6-8-22(9-7-17)14-12(23(25)26)13(18-10-19-14)20-21-15(24)11-4-2-1-3-5-11/h1-5,10H,8-9H2,(H,21,24)(H,18,19,20).
What are the key properties of N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 352.31 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23493345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).