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

C16H13FN4OS — CID 58337688

IUPAC2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone
SMILESCN(c1cncnc1)c1cc(CC(=O)c2cscn2)ccc1F
InChIInChI=1S/C16H13FN4OS/c1-21(12-6-18-9-19-7-12)15-4-11(2-3-13(15)17)5-16(22)14-8-23-10-20-14/h2-4,6-10H,5H2,1H3
InChIKeyBMAQJDLNQALJMA-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.27
Rot. Bonds5

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

2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone (PubChem CID 58337688) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone
PubChem CID58337688
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC Name2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone
SMILESCN(c1cncnc1)c1cc(CC(=O)c2cscn2)ccc1F
InChIInChI=1S/C16H13FN4OS/c1-21(12-6-18-9-19-7-12)15-4-11(2-3-13(15)17)5-16(22)14-8-23-10-20-14/h2-4,6-10H,5H2,1H3
InChIKeyBMAQJDLNQALJMA-UHFFFAOYSA-N
XLogP3.27
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
The IUPAC name of 2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone (CID 58337688) is 2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone is CN(c1cncnc1)c1cc(CC(=O)c2cscn2)ccc1F.
What is the InChIKey of 2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
The InChIKey is BMAQJDLNQALJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-21(12-6-18-9-19-7-12)15-4-11(2-3-13(15)17)5-16(22)14-8-23-10-20-14/h2-4,6-10H,5H2,1H3.
What are the key properties of 2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone?
2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone has a molecular weight of 328.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1-(1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 58337688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).