4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine

C13H15FN6O3 — CID 3437523

IUPAC4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H15FN6O3/c1-23-7-6-16-13-18-11(15)10(20(21)22)12(19-13)17-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H4,15,16,17,18,19)
InChIKeyXYKKQDHKIRFDIA-UHFFFAOYSA-N
MW322.30 g/mol
LogP1.91
Rot. Bonds7

About 4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine

4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3437523) has the molecular formula C13H15FN6O3 and a molecular weight of 322.30 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3437523
Molecular FormulaC13H15FN6O3
Molecular Weight322.30 g/mol
Exact Mass322.12
IUPAC Name4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCOCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C13H15FN6O3/c1-23-7-6-16-13-18-11(15)10(20(21)22)12(19-13)17-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H4,15,16,17,18,19)
InChIKeyXYKKQDHKIRFDIA-UHFFFAOYSA-N
XLogP1.91
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 51.91
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine (CID 3437523) is 4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine is COCCNc1nc(N)c([N+](=O)[O-])c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is XYKKQDHKIRFDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN6O3/c1-23-7-6-16-13-18-11(15)10(20(21)22)12(19-13)17-9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3,(H4,15,16,17,18,19).
What are the key properties of 4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 322.30 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-2-N-(2-methoxyethyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3437523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).