N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine

C17H14F4N6O2 — CID 16728890

IUPACN-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
SMILESCc1nc(NCc2ccc(C(F)(F)F)cc2F)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H14F4N6O2/c1-9-14(27(28)29)15(26-6-5-22-10(26)2)25-16(24-9)23-8-11-3-4-12(7-13(11)18)17(19,20)21/h3-7H,8H2,1-2H3,(H,23,24,25)
InChIKeyFVGAISCJBQAUCC-UHFFFAOYSA-N
MW410.33 g/mol
LogP3.96
Rot. Bonds5

About N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine

N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine (PubChem CID 16728890) has the molecular formula C17H14F4N6O2 and a molecular weight of 410.33 g/mol. Its IUPAC name is N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
PubChem CID16728890
Molecular FormulaC17H14F4N6O2
Molecular Weight410.33 g/mol
Exact Mass410.11
IUPAC NameN-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine
SMILESCc1nc(NCc2ccc(C(F)(F)F)cc2F)nc(-n2ccnc2C)c1[N+](=O)[O-]
InChIInChI=1S/C17H14F4N6O2/c1-9-14(27(28)29)15(26-6-5-22-10(26)2)25-16(24-9)23-8-11-3-4-12(7-13(11)18)17(19,20)21/h3-7H,8H2,1-2H3,(H,23,24,25)
InChIKeyFVGAISCJBQAUCC-UHFFFAOYSA-N
XLogP3.96
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
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'}

Analyze N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The IUPAC name of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine (CID 16728890) is N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine is Cc1nc(NCc2ccc(C(F)(F)F)cc2F)nc(-n2ccnc2C)c1[N+](=O)[O-].
What is the InChIKey of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
The InChIKey is FVGAISCJBQAUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N6O2/c1-9-14(27(28)29)15(26-6-5-22-10(26)2)25-16(24-9)23-8-11-3-4-12(7-13(11)18)17(19,20)21/h3-7H,8H2,1-2H3,(H,23,24,25).
What are the key properties of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine?
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine has a molecular weight of 410.33 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 16728890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).