N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine

C13H14N6O2 — CID 80898756

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
SMILESNNc1ncnc(NCC2Cc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N6O2/c14-18-13-11(19(20)21)12(16-7-17-13)15-6-9-5-8-3-1-2-4-10(8)9/h1-4,7,9H,5-6,14H2,(H2,15,16,17,18)
InChIKeyXOKYIGCLCZWAJB-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.42
Rot. Bonds5

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine (PubChem CID 80898756) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
PubChem CID80898756
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
SMILESNNc1ncnc(NCC2Cc3ccccc32)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N6O2/c14-18-13-11(19(20)21)12(16-7-17-13)15-6-9-5-8-3-1-2-4-10(8)9/h1-4,7,9H,5-6,14H2,(H2,15,16,17,18)
InChIKeyXOKYIGCLCZWAJB-UHFFFAOYSA-N
XLogP1.42
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine with MolForge

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Related Compounds

2-[[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 80925737
6-hydrazinyl-N-(2-methylpropyl)-5-nitropyrimidin-4-amine
CID 80932931
6-hydrazinyl-N-[(1-methylpiperidin-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 80903432
6-hydrazinyl-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102908987
4-N-(2,3-dihydro-1H-inden-2-yl)-5-nitropyrimidine-4,6-diamine
CID 107855427
6-hydrazinyl-5-nitro-N-(2-phenylcyclopropyl)pyrimidin-4-amine
CID 80902156
6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340
N-(2-cyclopentyloxyethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80910265
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)pyridazine-4-carbonitrile
CID 80509990
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-4-nitrobenzenesulfonamide
CID 84599425
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-iodo-4-nitroaniline
CID 66095323
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
CID 60817613

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine (CID 80898756) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine is NNc1ncnc(NCC2Cc3ccccc32)c1[N+](=O)[O-].
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine?
The InChIKey is XOKYIGCLCZWAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c14-18-13-11(19(20)21)12(16-7-17-13)15-6-9-5-8-3-1-2-4-10(8)9/h1-4,7,9H,5-6,14H2,(H2,15,16,17,18).
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine has a molecular weight of 286.30 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-6-hydrazinyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 80898756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).