1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C11H17N7O3 — CID 80901623

IUPAC1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ncnc(NN)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H17N7O3/c1-8(19)16-3-2-4-17(6-5-16)11-9(18(20)21)10(15-12)13-7-14-11/h7H,2-6,12H2,1H3,(H,13,14,15)
InChIKeySUJDTKSDFYNGSE-UHFFFAOYSA-N
MW295.30 g/mol
LogP-0.27
Rot. Bonds3

About 1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 80901623) has the molecular formula C11H17N7O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID80901623
Molecular FormulaC11H17N7O3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2ncnc(NN)c2[N+](=O)[O-])CC1
InChIInChI=1S/C11H17N7O3/c1-8(19)16-3-2-4-17(6-5-16)11-9(18(20)21)10(15-12)13-7-14-11/h7H,2-6,12H2,1H3,(H,13,14,15)
InChIKeySUJDTKSDFYNGSE-UHFFFAOYSA-N
XLogP-0.27
TPSA130.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-0.27
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'}

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Related Compounds

[6-(4-ethylpiperidin-1-yl)-5-nitropyrimidin-4-yl]hydrazine
CID 80896386
5-nitro-N-propan-2-yl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23487470
6-(azepan-1-yl)-N-cyclopentyl-5-nitropyrimidin-4-amine
CID 23489844
2-[1-(6-hydrazinyl-5-nitropyrimidin-4-yl)piperidin-4-yl]oxyethanol
CID 82688318
1-(6-hydrazinyl-5-nitropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 80905129
1-[1-(6-hydrazinyl-5-nitropyrimidin-4-yl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 80919325
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxamide
CID 112725358
N-[4-[[6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23490197
N-tert-butyl-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 23478668
ethyl 4-[6-[(3-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22527192
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
[6-(3-methoxy-4-methylpiperidin-1-yl)-5-nitropyrimidin-4-yl]hydrazine
CID 102971973

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 80901623) is 1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2ncnc(NN)c2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is SUJDTKSDFYNGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N7O3/c1-8(19)16-3-2-4-17(6-5-16)11-9(18(20)21)10(15-12)13-7-14-11/h7H,2-6,12H2,1H3,(H,13,14,15).
What are the key properties of 1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 295.30 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 80901623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).