2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine

C17H23N7O3 — CID 3811128

IUPAC2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
SMILESNc1nc(NCCCN2CCOCC2)nc(Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H23N7O3/c18-15-14(24(25)26)16(20-13-5-2-1-3-6-13)22-17(21-15)19-7-4-8-23-9-11-27-12-10-23/h1-3,5-6H,4,7-12H2,(H4,18,19,20,21,22)
InChIKeyACTDTODJLAEZGJ-UHFFFAOYSA-N
MW373.42 g/mol
LogP1.84
Rot. Bonds8

About 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine

2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 3811128) has the molecular formula C17H23N7O3 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
PubChem CID3811128
Molecular FormulaC17H23N7O3
Molecular Weight373.42 g/mol
Exact Mass373.19
IUPAC Name2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
SMILESNc1nc(NCCCN2CCOCC2)nc(Nc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H23N7O3/c18-15-14(24(25)26)16(20-13-5-2-1-3-6-13)22-17(21-15)19-7-4-8-23-9-11-27-12-10-23/h1-3,5-6H,4,7-12H2,(H4,18,19,20,21,22)
InChIKeyACTDTODJLAEZGJ-UHFFFAOYSA-N
XLogP1.84
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-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 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine (CID 3811128) is 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine is Nc1nc(NCCCN2CCOCC2)nc(Nc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is ACTDTODJLAEZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O3/c18-15-14(24(25)26)16(20-13-5-2-1-3-6-13)22-17(21-15)19-7-4-8-23-9-11-27-12-10-23/h1-3,5-6H,4,7-12H2,(H4,18,19,20,21,22).
What are the key properties of 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine?
2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 373.42 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3811128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).