2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone

C16H12F2N4OS — CID 58337477

IUPAC2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone
SMILESCN(c1cncnc1)c1cc(CC(=O)c2cscn2)cc(F)c1F
InChIInChI=1S/C16H12F2N4OS/c1-22(11-5-19-8-20-6-11)14-3-10(2-12(17)16(14)18)4-15(23)13-7-24-9-21-13/h2-3,5-9H,4H2,1H3
InChIKeyNYSFJAXLJNGLSP-UHFFFAOYSA-N
MW346.36 g/mol
LogP3.40
Rot. Bonds5

About 2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone

2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone (PubChem CID 58337477) has the molecular formula C16H12F2N4OS and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone
PubChem CID58337477
Molecular FormulaC16H12F2N4OS
Molecular Weight346.36 g/mol
Exact Mass346.07
IUPAC Name2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone
SMILESCN(c1cncnc1)c1cc(CC(=O)c2cscn2)cc(F)c1F
InChIInChI=1S/C16H12F2N4OS/c1-22(11-5-19-8-20-6-11)14-3-10(2-12(17)16(14)18)4-15(23)13-7-24-9-21-13/h2-3,5-9H,4H2,1H3
InChIKeyNYSFJAXLJNGLSP-UHFFFAOYSA-N
XLogP3.40
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
The IUPAC name of 2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone (CID 58337477) is 2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone is CN(c1cncnc1)c1cc(CC(=O)c2cscn2)cc(F)c1F.
What is the InChIKey of 2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
The InChIKey is NYSFJAXLJNGLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N4OS/c1-22(11-5-19-8-20-6-11)14-3-10(2-12(17)16(14)18)4-15(23)13-7-24-9-21-13/h2-3,5-9H,4H2,1H3.
What are the key properties of 2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone has a molecular weight of 346.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-difluoro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 58337477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).