4-(6-nitroindol-1-yl)pyrimidin-2-amine

C12H9N5O2 — CID 71580737

IUPAC4-(6-nitroindol-1-yl)pyrimidin-2-amine
SMILESNc1nccc(-n2ccc3ccc([N+](=O)[O-])cc32)n1
InChIInChI=1S/C12H9N5O2/c13-12-14-5-3-11(15-12)16-6-4-8-1-2-9(17(18)19)7-10(8)16/h1-7H,(H2,13,14,15)
InChIKeyDWFZGWHKHFPLKQ-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.91
Rot. Bonds2

About 4-(6-nitroindol-1-yl)pyrimidin-2-amine

4-(6-nitroindol-1-yl)pyrimidin-2-amine (PubChem CID 71580737) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-(6-nitroindol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-nitroindol-1-yl)pyrimidin-2-amine
PubChem CID71580737
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name4-(6-nitroindol-1-yl)pyrimidin-2-amine
SMILESNc1nccc(-n2ccc3ccc([N+](=O)[O-])cc32)n1
InChIInChI=1S/C12H9N5O2/c13-12-14-5-3-11(15-12)16-6-4-8-1-2-9(17(18)19)7-10(8)16/h1-7H,(H2,13,14,15)
InChIKeyDWFZGWHKHFPLKQ-UHFFFAOYSA-N
XLogP1.91
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.91
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'}

Analyze 4-(6-nitroindol-1-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitroindol-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-(6-nitroindol-1-yl)pyrimidin-2-amine (CID 71580737) is 4-(6-nitroindol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6-nitroindol-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(6-nitroindol-1-yl)pyrimidin-2-amine is Nc1nccc(-n2ccc3ccc([N+](=O)[O-])cc32)n1.
What is the InChIKey of 4-(6-nitroindol-1-yl)pyrimidin-2-amine?
The InChIKey is DWFZGWHKHFPLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O2/c13-12-14-5-3-11(15-12)16-6-4-8-1-2-9(17(18)19)7-10(8)16/h1-7H,(H2,13,14,15).
What are the key properties of 4-(6-nitroindol-1-yl)pyrimidin-2-amine?
4-(6-nitroindol-1-yl)pyrimidin-2-amine has a molecular weight of 255.24 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitroindol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 71580737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).