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

C17H22FN7O3 — CID 3732306

IUPAC4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(NCCCN2CCOCC2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22FN7O3/c18-12-3-1-4-13(11-12)21-16-14(25(26)27)15(19)22-17(23-16)20-5-2-6-24-7-9-28-10-8-24/h1,3-4,11H,2,5-10H2,(H4,19,20,21,22,23)
InChIKeyBOFBGGWXWFWVCE-UHFFFAOYSA-N
MW391.41 g/mol
LogP1.98
Rot. Bonds8

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

4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3732306) has the molecular formula C17H22FN7O3 and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3732306
Molecular FormulaC17H22FN7O3
Molecular Weight391.41 g/mol
Exact Mass391.18
IUPAC Name4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(NCCCN2CCOCC2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H22FN7O3/c18-12-3-1-4-13(11-12)21-16-14(25(26)27)15(19)22-17(23-16)20-5-2-6-24-7-9-28-10-8-24/h1,3-4,11H,2,5-10H2,(H4,19,20,21,22,23)
InChIKeyBOFBGGWXWFWVCE-UHFFFAOYSA-N
XLogP1.98
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine (CID 3732306) is 4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine is Nc1nc(NCCCN2CCOCC2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is BOFBGGWXWFWVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN7O3/c18-12-3-1-4-13(11-12)21-16-14(25(26)27)15(19)22-17(23-16)20-5-2-6-24-7-9-28-10-8-24/h1,3-4,11H,2,5-10H2,(H4,19,20,21,22,23).
What are the key properties of 4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 391.41 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3732306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).