3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

C13H8ClF4N3O4 — CID 56991091

IUPAC3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1c(Cl)cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H8ClF4N3O4/c1-5-6(14)3-7(15)11(10(5)21(24)25)20-9(22)4-8(13(16,17)18)19(2)12(20)23/h3-4H,1-2H3
InChIKeyNRPHSHDHPVKZNP-UHFFFAOYSA-N
MW381.67 g/mol
LogP2.56
Rot. Bonds2

About 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione

3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 56991091) has the molecular formula C13H8ClF4N3O4 and a molecular weight of 381.67 g/mol. Its IUPAC name is 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID56991091
Molecular FormulaC13H8ClF4N3O4
Molecular Weight381.67 g/mol
Exact Mass381.01
IUPAC Name3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCc1c(Cl)cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1[N+](=O)[O-]
InChIInChI=1S/C13H8ClF4N3O4/c1-5-6(14)3-7(15)11(10(5)21(24)25)20-9(22)4-8(13(16,17)18)19(2)12(20)23/h3-4H,1-2H3
InChIKeyNRPHSHDHPVKZNP-UHFFFAOYSA-N
XLogP2.56
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.67
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione 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 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 56991091) is 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is Cc1c(Cl)cc(F)c(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c1[N+](=O)[O-].
What is the InChIKey of 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is NRPHSHDHPVKZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N3O4/c1-5-6(14)3-7(15)11(10(5)21(24)25)20-9(22)4-8(13(16,17)18)19(2)12(20)23/h3-4H,1-2H3.
What are the key properties of 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione?
3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 381.67 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 56991091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).