3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile

C9H13N7O2 — CID 80905442

IUPAC3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
SMILESCCN(CCC#N)c1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N7O2/c1-2-15(5-3-4-10)9-7(16(17)18)8(14-11)12-6-13-9/h6H,2-3,5,11H2,1H3,(H,12,13,14)
InChIKeyFPBHBLFWPULOJY-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.41
Rot. Bonds6

About 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile

3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile (PubChem CID 80905442) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
PubChem CID80905442
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile
SMILESCCN(CCC#N)c1ncnc(NN)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N7O2/c1-2-15(5-3-4-10)9-7(16(17)18)8(14-11)12-6-13-9/h6H,2-3,5,11H2,1H3,(H,12,13,14)
InChIKeyFPBHBLFWPULOJY-UHFFFAOYSA-N
XLogP0.41
TPSA134.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile 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-ethyl-6-hydrazinyl-5-nitro-N-propylpyrimidin-4-amine
CID 80943828
3-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]propanenitrile
CID 80916272
3-[2-cyanoethyl-[5-nitro-6-(prop-2-enylamino)pyrimidin-4-yl]amino]propanenitrile
CID 23487893
6-hydrazinyl-N,N-bis(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 23493001
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
3-[2-cyanoethyl-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23478927
N-ethyl-6-hydrazinyl-5-nitro-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 80896019
3-[ethyl-(2-hydrazinyl-6-methyl-5-nitropyrimidin-4-yl)amino]propanenitrile
CID 114044975
3-[2-cyanoethyl-[6-(naphthalen-1-ylamino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 23493462
N'-[6-[bis(2-cyanoethyl)amino]-5-nitropyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 23493538
3-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]propanenitrile
CID 80810825
N,N-bis(cyclopropylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80905890

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile?
The IUPAC name of 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile (CID 80905442) is 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile?
The canonical SMILES for 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile is CCN(CCC#N)c1ncnc(NN)c1[N+](=O)[O-].
What is the InChIKey of 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile?
The InChIKey is FPBHBLFWPULOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c1-2-15(5-3-4-10)9-7(16(17)18)8(14-11)12-6-13-9/h6H,2-3,5,11H2,1H3,(H,12,13,14).
What are the key properties of 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile?
3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile has a molecular weight of 251.25 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]propanenitrile is sourced from PubChem (CID 80905442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).