4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine

C13H10F3N3O2S — CID 698233

IUPAC4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine
SMILESCc1cc(C)nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10F3N3O2S/c1-7-5-8(2)18-12(17-7)22-11-4-3-9(13(14,15)16)6-10(11)19(20)21/h3-6H,1-2H3
InChIKeyGDVIAURTUKNFKC-UHFFFAOYSA-N
MW329.30 g/mol
LogP4.17
Rot. Bonds3

About 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine

4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine (PubChem CID 698233) has the molecular formula C13H10F3N3O2S and a molecular weight of 329.30 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine
PubChem CID698233
Molecular FormulaC13H10F3N3O2S
Molecular Weight329.30 g/mol
Exact Mass329.04
IUPAC Name4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine
SMILESCc1cc(C)nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H10F3N3O2S/c1-7-5-8(2)18-12(17-7)22-11-4-3-9(13(14,15)16)6-10(11)19(20)21/h3-6H,1-2H3
InChIKeyGDVIAURTUKNFKC-UHFFFAOYSA-N
XLogP4.17
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine 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 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The IUPAC name of 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine (CID 698233) is 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine is Cc1cc(C)nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The InChIKey is GDVIAURTUKNFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2S/c1-7-5-8(2)18-12(17-7)22-11-4-3-9(13(14,15)16)6-10(11)19(20)21/h3-6H,1-2H3.
What are the key properties of 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine?
4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine has a molecular weight of 329.30 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine is sourced from PubChem (CID 698233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).