4-N-benzyl-5-nitropyrimidine-4,6-diamine

C11H11N5O2 — CID 3317325

IUPAC4-N-benzyl-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15)
InChIKeyXWJNZVRWZJENTG-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.58
Rot. Bonds4

About 4-N-benzyl-5-nitropyrimidine-4,6-diamine

4-N-benzyl-5-nitropyrimidine-4,6-diamine (PubChem CID 3317325) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-N-benzyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-5-nitropyrimidine-4,6-diamine
PubChem CID3317325
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name4-N-benzyl-5-nitropyrimidine-4,6-diamine
SMILESNc1ncnc(NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15)
InChIKeyXWJNZVRWZJENTG-UHFFFAOYSA-N
XLogP1.58
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-N-benzyl-5-nitropyrimidine-4,6-diamine 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-N-benzyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-5-nitropyrimidine-4,6-diamine (CID 3317325) is 4-N-benzyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-5-nitropyrimidine-4,6-diamine is Nc1ncnc(NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is XWJNZVRWZJENTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15).
What are the key properties of 4-N-benzyl-5-nitropyrimidine-4,6-diamine?
4-N-benzyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 245.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 3317325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).