2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone

C53H44F2N10O5S — CID 123313803

IUPAC2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone
SMILESCN(c1cncnc1)c1cccc(C(=O)Cc2nccs2)c1.Cc1ccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1.Cc1ccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1C
InChIInChI=1S/C19H16FN3O2.C18H14FN3O2.C16H14N4OS/c1-12-3-4-16(23-13(12)2)8-19(24)14-5-15(20)7-17(6-14)25-18-9-21-11-22-10-18;1-12-2-3-15(22-8-12)7-18(23)13-4-14(19)6-16(5-13)24-17-9-20-11-21-10-17;1-20(14-9-17-11-18-10-14)13-4-2-3-12(7-13)15(21)8-16-19-5-6-22-16/h3-7,9-11H,8H2,1-2H3;2-6,8-11H,7H2,1H3;2-7,9-11H,8H2,1H3
InChIKeyMXJJFQSVLIFOIP-UHFFFAOYSA-N
MW971.06 g/mol
LogP10.51
Rot. Bonds15

About 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone

2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 123313803) has the molecular formula C53H44F2N10O5S and a molecular weight of 971.06 g/mol. Its IUPAC name is 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone
PubChem CID123313803
Molecular FormulaC53H44F2N10O5S
Molecular Weight971.06 g/mol
Exact Mass970.32
IUPAC Name2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone
SMILESCN(c1cncnc1)c1cccc(C(=O)Cc2nccs2)c1.Cc1ccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1.Cc1ccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1C
InChIInChI=1S/C19H16FN3O2.C18H14FN3O2.C16H14N4OS/c1-12-3-4-16(23-13(12)2)8-19(24)14-5-15(20)7-17(6-14)25-18-9-21-11-22-10-18;1-12-2-3-15(22-8-12)7-18(23)13-4-14(19)6-16(5-13)24-17-9-20-11-21-10-17;1-20(14-9-17-11-18-10-14)13-4-2-3-12(7-13)15(21)8-16-19-5-6-22-16/h3-7,9-11H,8H2,1-2H3;2-6,8-11H,7H2,1H3;2-7,9-11H,8H2,1H3
InChIKeyMXJJFQSVLIFOIP-UHFFFAOYSA-N
XLogP10.51
TPSA188.92 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.06
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone (CID 123313803) is 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone is CN(c1cncnc1)c1cccc(C(=O)Cc2nccs2)c1.Cc1ccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1.Cc1ccc(CC(=O)c2cc(F)cc(Oc3cncnc3)c2)nc1C.
What is the InChIKey of 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone?
The InChIKey is MXJJFQSVLIFOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2.C18H14FN3O2.C16H14N4OS/c1-12-3-4-16(23-13(12)2)8-19(24)14-5-15(20)7-17(6-14)25-18-9-21-11-22-10-18;1-12-2-3-15(22-8-12)7-18(23)13-4-14(19)6-16(5-13)24-17-9-20-11-21-10-17;1-20(14-9-17-11-18-10-14)13-4-2-3-12(7-13)15(21)8-16-19-5-6-22-16/h3-7,9-11H,8H2,1-2H3;2-6,8-11H,7H2,1H3;2-7,9-11H,8H2,1H3.
What are the key properties of 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone?
2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 971.06 g/mol, XLogP of 10.51, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-2-pyridinyl)-1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)ethanone;1-(3-fluoro-5-pyrimidin-5-yloxyphenyl)-2-(5-methyl-2-pyridinyl)ethanone;1-[3-[methyl(pyrimidin-5-yl)amino]phenyl]-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 123313803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).