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

C17H15FN6O2 — CID 3831815

IUPAC4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2F)n1
InChIInChI=1S/C17H15FN6O2/c1-23(11-7-3-2-4-8-11)17-21-15(19)14(24(25)26)16(22-17)20-13-10-6-5-9-12(13)18/h2-10H,1H3,(H3,19,20,21,22)
InChIKeyKRSIJBYDDNIWIQ-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.62
Rot. Bonds5

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

4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 3831815) has the molecular formula C17H15FN6O2 and a molecular weight of 354.35 g/mol. Its IUPAC name is 4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
PubChem CID3831815
Molecular FormulaC17H15FN6O2
Molecular Weight354.35 g/mol
Exact Mass354.12
IUPAC Name4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2F)n1
InChIInChI=1S/C17H15FN6O2/c1-23(11-7-3-2-4-8-11)17-21-15(19)14(24(25)26)16(22-17)20-13-10-6-5-9-12(13)18/h2-10H,1H3,(H3,19,20,21,22)
InChIKeyKRSIJBYDDNIWIQ-UHFFFAOYSA-N
XLogP3.62
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (CID 3831815) is 4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2F)n1.
What is the InChIKey of 4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is KRSIJBYDDNIWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O2/c1-23(11-7-3-2-4-8-11)17-21-15(19)14(24(25)26)16(22-17)20-13-10-6-5-9-12(13)18/h2-10H,1H3,(H3,19,20,21,22).
What are the key properties of 4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 354.35 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluorophenyl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3831815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).