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

C16H12F2N6O2 — CID 3665152

IUPAC4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2cccc(F)c2)nc(Nc2ccccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C16H12F2N6O2/c17-9-4-3-5-10(8-9)20-16-22-14(19)13(24(25)26)15(23-16)21-12-7-2-1-6-11(12)18/h1-8H,(H4,19,20,21,22,23)
InChIKeyGCJOSOCCAJQLJT-UHFFFAOYSA-N
MW358.31 g/mol
LogP3.73
Rot. Bonds5

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

4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3665152) has the molecular formula C16H12F2N6O2 and a molecular weight of 358.31 g/mol. Its IUPAC name is 4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3665152
Molecular FormulaC16H12F2N6O2
Molecular Weight358.31 g/mol
Exact Mass358.10
IUPAC Name4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2cccc(F)c2)nc(Nc2ccccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C16H12F2N6O2/c17-9-4-3-5-10(8-9)20-16-22-14(19)13(24(25)26)15(23-16)21-12-7-2-1-6-11(12)18/h1-8H,(H4,19,20,21,22,23)
InChIKeyGCJOSOCCAJQLJT-UHFFFAOYSA-N
XLogP3.73
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
CID 3958763
4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4542983
2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
6-(azepan-1-yl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 3460003
4-N-(2-fluorophenyl)-2-(4-methylpiperazin-4-ium-1-yl)-5-nitropyrimidine-4,6-diamine
CID 7473940
2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 41035169
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
5-N-(2-fluorophenyl)-6-N-(3-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 142482661
2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628
2-N-(3,4-dimethylphenyl)-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3452717
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3371327
N-(2-fluorophenyl)-3-hydrazinyl-2-nitroaniline
CID 80927963

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3665152) is 4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine is Nc1nc(Nc2cccc(F)c2)nc(Nc2ccccc2F)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is GCJOSOCCAJQLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6O2/c17-9-4-3-5-10(8-9)20-16-22-14(19)13(24(25)26)15(23-16)21-12-7-2-1-6-11(12)18/h1-8H,(H4,19,20,21,22,23).
What are the key properties of 4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine?
4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 358.31 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3665152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).