4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine

C15H17FN6O3 — CID 3759285

IUPAC4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(NCC2CCCO2)nc(Nc2ccccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3/c16-10-5-1-2-6-11(10)19-14-12(22(23)24)13(17)20-15(21-14)18-8-9-4-3-7-25-9/h1-2,5-6,9H,3-4,7-8H2,(H4,17,18,19,20,21)
InChIKeyKVOKGJUXLOYJDT-UHFFFAOYSA-N
MW348.34 g/mol
LogP2.44
Rot. Bonds6

About 4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine

4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine (PubChem CID 3759285) has the molecular formula C15H17FN6O3 and a molecular weight of 348.34 g/mol. Its IUPAC name is 4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
PubChem CID3759285
Molecular FormulaC15H17FN6O3
Molecular Weight348.34 g/mol
Exact Mass348.13
IUPAC Name4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(NCC2CCCO2)nc(Nc2ccccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3/c16-10-5-1-2-6-11(10)19-14-12(22(23)24)13(17)20-15(21-14)18-8-9-4-3-7-25-9/h1-2,5-6,9H,3-4,7-8H2,(H4,17,18,19,20,21)
InChIKeyKVOKGJUXLOYJDT-UHFFFAOYSA-N
XLogP2.44
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine (CID 3759285) is 4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine is Nc1nc(NCC2CCCO2)nc(Nc2ccccc2F)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
The InChIKey is KVOKGJUXLOYJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN6O3/c16-10-5-1-2-6-11(10)19-14-12(22(23)24)13(17)20-15(21-14)18-8-9-4-3-7-25-9/h1-2,5-6,9H,3-4,7-8H2,(H4,17,18,19,20,21).
What are the key properties of 4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine?
4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine has a molecular weight of 348.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluorophenyl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 3759285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).