4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine

C15H21N5O2 — CID 68543138

IUPAC4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine
SMILESNc1nc(C2CCCCC2)cc(N2CC3C(C2)C3[N+](=O)[O-])n1
InChIInChI=1S/C15H21N5O2/c16-15-17-12(9-4-2-1-3-5-9)6-13(18-15)19-7-10-11(8-19)14(10)20(21)22/h6,9-11,14H,1-5,7-8H2,(H2,16,17,18)
InChIKeyTWPPIXDGGOJJLH-UHFFFAOYSA-N
MW303.37 g/mol
LogP1.82
Rot. Bonds3

About 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine

4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine (PubChem CID 68543138) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine
PubChem CID68543138
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine
SMILESNc1nc(C2CCCCC2)cc(N2CC3C(C2)C3[N+](=O)[O-])n1
InChIInChI=1S/C15H21N5O2/c16-15-17-12(9-4-2-1-3-5-9)6-13(18-15)19-7-10-11(8-19)14(10)20(21)22/h6,9-11,14H,1-5,7-8H2,(H2,16,17,18)
InChIKeyTWPPIXDGGOJJLH-UHFFFAOYSA-N
XLogP1.82
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine (CID 68543138) is 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine is Nc1nc(C2CCCCC2)cc(N2CC3C(C2)C3[N+](=O)[O-])n1.
What is the InChIKey of 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine?
The InChIKey is TWPPIXDGGOJJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2/c16-15-17-12(9-4-2-1-3-5-9)6-13(18-15)19-7-10-11(8-19)14(10)20(21)22/h6,9-11,14H,1-5,7-8H2,(H2,16,17,18).
What are the key properties of 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine?
4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine has a molecular weight of 303.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-(6-nitro-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 68543138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).