4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine

C17H23FN7O3+ — CID 7461429

IUPAC4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(NCCC[NH+]2CCOCC2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22FN7O3/c18-12-2-4-13(5-3-12)21-16-14(25(26)27)15(19)22-17(23-16)20-6-1-7-24-8-10-28-11-9-24/h2-5H,1,6-11H2,(H4,19,20,21,22,23)/p+1
InChIKeyIRZSVBPKDLTGRF-UHFFFAOYSA-O
MW392.42 g/mol
LogP0.57
Rot. Bonds8

About 4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine

4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 7461429) has the molecular formula C17H23FN7O3+ and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID7461429
Molecular FormulaC17H23FN7O3+
Molecular Weight392.42 g/mol
Exact Mass392.18
IUPAC Name4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(NCCC[NH+]2CCOCC2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22FN7O3/c18-12-2-4-13(5-3-12)21-16-14(25(26)27)15(19)22-17(23-16)20-6-1-7-24-8-10-28-11-9-24/h2-5H,1,6-11H2,(H4,19,20,21,22,23)/p+1
InChIKeyIRZSVBPKDLTGRF-UHFFFAOYSA-O
XLogP0.57
TPSA132.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine 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-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine (CID 7461429) is 4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine is Nc1nc(NCCC[NH+]2CCOCC2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is IRZSVBPKDLTGRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22FN7O3/c18-12-2-4-13(5-3-12)21-16-14(25(26)27)15(19)22-17(23-16)20-6-1-7-24-8-10-28-11-9-24/h2-5H,1,6-11H2,(H4,19,20,21,22,23)/p+1.
What are the key properties of 4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 392.42 g/mol, XLogP of 0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 7461429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).