5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one

C12H6ClF4N3O3 — CID 139921193

IUPAC5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H6ClF4N3O3/c1-4-18-10(9(13)11(21)19(4)12(16)17)5-2-7(15)8(20(22)23)3-6(5)14/h2-3,12H,1H3
InChIKeyYOFUSFGIBXQHDY-UHFFFAOYSA-N
MW351.64 g/mol
LogP3.45
Rot. Bonds3

About 5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one

5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one (PubChem CID 139921193) has the molecular formula C12H6ClF4N3O3 and a molecular weight of 351.64 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one
PubChem CID139921193
Molecular FormulaC12H6ClF4N3O3
Molecular Weight351.64 g/mol
Exact Mass351.00
IUPAC Name5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one
SMILESCc1nc(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)c(=O)n1C(F)F
InChIInChI=1S/C12H6ClF4N3O3/c1-4-18-10(9(13)11(21)19(4)12(16)17)5-2-7(15)8(20(22)23)3-6(5)14/h2-3,12H,1H3
InChIKeyYOFUSFGIBXQHDY-UHFFFAOYSA-N
XLogP3.45
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 53.45
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 5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one 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-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one (CID 139921193) is 5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one is Cc1nc(-c2cc(F)c([N+](=O)[O-])cc2F)c(Cl)c(=O)n1C(F)F.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one?
The InChIKey is YOFUSFGIBXQHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF4N3O3/c1-4-18-10(9(13)11(21)19(4)12(16)17)5-2-7(15)8(20(22)23)3-6(5)14/h2-3,12H,1H3.
What are the key properties of 5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one?
5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one has a molecular weight of 351.64 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-6-(2,5-difluoro-4-nitrophenyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 139921193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).