N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine

C13H17ClN4O2 — CID 62100526

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine
SMILESCC(Nc1ncnc(Cl)c1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C13H17ClN4O2/c1-7(10-5-8-2-3-9(10)4-8)17-13-11(18(19)20)12(14)15-6-16-13/h6-10H,2-5H2,1H3,(H,15,16,17)
InChIKeyXITUDSXTWCLDJW-UHFFFAOYSA-N
MW296.76 g/mol
LogP3.27
Rot. Bonds4

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine (PubChem CID 62100526) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine
PubChem CID62100526
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine
SMILESCC(Nc1ncnc(Cl)c1[N+](=O)[O-])C1CC2CCC1C2
InChIInChI=1S/C13H17ClN4O2/c1-7(10-5-8-2-3-9(10)4-8)17-13-11(18(19)20)12(14)15-6-16-13/h6-10H,2-5H2,1H3,(H,15,16,17)
InChIKeyXITUDSXTWCLDJW-UHFFFAOYSA-N
XLogP3.27
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine (CID 62100526) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine is CC(Nc1ncnc(Cl)c1[N+](=O)[O-])C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine?
The InChIKey is XITUDSXTWCLDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-7(10-5-8-2-3-9(10)4-8)17-13-11(18(19)20)12(14)15-6-16-13/h6-10H,2-5H2,1H3,(H,15,16,17).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine has a molecular weight of 296.76 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62100526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).