5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine

C10H6F4N4 — CID 80824688

IUPAC5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
SMILESNc1ncc(F)c(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C10H6F4N4/c11-5-1-4(2-6(12)8(5)14)17-9-7(13)3-16-10(15)18-9/h1-3H,(H3,15,16,17,18)
InChIKeyIALAMHFFSXYAFB-UHFFFAOYSA-N
MW258.18 g/mol
LogP2.36
Rot. Bonds2

About 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine

5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine (PubChem CID 80824688) has the molecular formula C10H6F4N4 and a molecular weight of 258.18 g/mol. Its IUPAC name is 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
PubChem CID80824688
Molecular FormulaC10H6F4N4
Molecular Weight258.18 g/mol
Exact Mass258.05
IUPAC Name5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine
SMILESNc1ncc(F)c(Nc2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C10H6F4N4/c11-5-1-4(2-6(12)8(5)14)17-9-7(13)3-16-10(15)18-9/h1-3H,(H3,15,16,17,18)
InChIKeyIALAMHFFSXYAFB-UHFFFAOYSA-N
XLogP2.36
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine 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 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine (CID 80824688) is 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine is Nc1ncc(F)c(Nc2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is IALAMHFFSXYAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F4N4/c11-5-1-4(2-6(12)8(5)14)17-9-7(13)3-16-10(15)18-9/h1-3H,(H3,15,16,17,18).
What are the key properties of 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine?
5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 258.18 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-(3,4,5-trifluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80824688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).