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

C16H13FN6O2 — CID 3958763

IUPAC4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccccc2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H13FN6O2/c17-10-5-4-8-12(9-10)19-15-13(23(24)25)14(18)21-16(22-15)20-11-6-2-1-3-7-11/h1-9H,(H4,18,19,20,21,22)
InChIKeyQLNHRIBGEKBHNZ-UHFFFAOYSA-N
MW340.32 g/mol
LogP3.59
Rot. Bonds5

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

4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 3958763) has the molecular formula C16H13FN6O2 and a molecular weight of 340.32 g/mol. Its IUPAC name is 4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
PubChem CID3958763
Molecular FormulaC16H13FN6O2
Molecular Weight340.32 g/mol
Exact Mass340.11
IUPAC Name4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccccc2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C16H13FN6O2/c17-10-5-4-8-12(9-10)19-15-13(23(24)25)14(18)21-16(22-15)20-11-6-2-1-3-7-11/h1-9H,(H4,18,19,20,21,22)
InChIKeyQLNHRIBGEKBHNZ-UHFFFAOYSA-N
XLogP3.59
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 53.59
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-(2-fluorophenyl)-2-N-(3-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3665152
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
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
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-methylbutyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3520492
2-N-(3-chlorophenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3371327
2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 7509765
2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3429791
4-N-methyl-5-nitro-2-N-(4-nitrophenyl)pyrimidine-2,4,6-triamine
CID 4677450
2-N-(3,4-dimethylphenyl)-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3501575

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (CID 3958763) is 4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is Nc1nc(Nc2ccccc2)nc(Nc2cccc(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is QLNHRIBGEKBHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O2/c17-10-5-4-8-12(9-10)19-15-13(23(24)25)14(18)21-16(22-15)20-11-6-2-1-3-7-11/h1-9H,(H4,18,19,20,21,22).
What are the key properties of 4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 340.32 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluorophenyl)-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3958763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).