2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one

C19H10ClF4N3OS — CID 137223734

IUPAC2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cnc(C#CC3CC3)s2)nc(-c2c(C(F)(F)F)ccc(Cl)c2F)[nH]1
InChIInChI=1S/C19H10ClF4N3OS/c20-11-5-4-10(19(22,23)24)16(17(11)21)18-26-12(7-14(28)27-18)13-8-25-15(29-13)6-3-9-1-2-9/h4-5,7-9H,1-2H2,(H,26,27,28)
InChIKeyTWSCUJKNEAPIKD-UHFFFAOYSA-N
MW439.82 g/mol
LogP5.13
Rot. Bonds2

About 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one

2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one (PubChem CID 137223734) has the molecular formula C19H10ClF4N3OS and a molecular weight of 439.82 g/mol. Its IUPAC name is 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one
PubChem CID137223734
Molecular FormulaC19H10ClF4N3OS
Molecular Weight439.82 g/mol
Exact Mass439.02
IUPAC Name2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cnc(C#CC3CC3)s2)nc(-c2c(C(F)(F)F)ccc(Cl)c2F)[nH]1
InChIInChI=1S/C19H10ClF4N3OS/c20-11-5-4-10(19(22,23)24)16(17(11)21)18-26-12(7-14(28)27-18)13-8-25-15(29-13)6-3-9-1-2-9/h4-5,7-9H,1-2H2,(H,26,27,28)
InChIKeyTWSCUJKNEAPIKD-UHFFFAOYSA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-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 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one (CID 137223734) is 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one is O=c1cc(-c2cnc(C#CC3CC3)s2)nc(-c2c(C(F)(F)F)ccc(Cl)c2F)[nH]1.
What is the InChIKey of 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one?
The InChIKey is TWSCUJKNEAPIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF4N3OS/c20-11-5-4-10(19(22,23)24)16(17(11)21)18-26-12(7-14(28)27-18)13-8-25-15(29-13)6-3-9-1-2-9/h4-5,7-9H,1-2H2,(H,26,27,28).
What are the key properties of 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one?
2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one has a molecular weight of 439.82 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137223734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).