1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone

C18H15FN4O — CID 78319454

IUPAC1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cc(Nc2cc(C)nc(-c3cccnc3)n2)ccc1F
InChIInChI=1S/C18H15FN4O/c1-11-8-17(23-18(21-11)13-4-3-7-20-10-13)22-14-5-6-16(19)15(9-14)12(2)24/h3-10H,1-2H3,(H,21,22,23)
InChIKeyMAZQBBQWSHAOQO-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.93
Rot. Bonds4

About 1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone

1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone (PubChem CID 78319454) has the molecular formula C18H15FN4O and a molecular weight of 322.34 g/mol. Its IUPAC name is 1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone
PubChem CID78319454
Molecular FormulaC18H15FN4O
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cc(Nc2cc(C)nc(-c3cccnc3)n2)ccc1F
InChIInChI=1S/C18H15FN4O/c1-11-8-17(23-18(21-11)13-4-3-7-20-10-13)22-14-5-6-16(19)15(9-14)12(2)24/h3-10H,1-2H3,(H,21,22,23)
InChIKeyMAZQBBQWSHAOQO-UHFFFAOYSA-N
XLogP3.93
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone (CID 78319454) is 1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone is CC(=O)c1cc(Nc2cc(C)nc(-c3cccnc3)n2)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone?
The InChIKey is MAZQBBQWSHAOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O/c1-11-8-17(23-18(21-11)13-4-3-7-20-10-13)22-14-5-6-16(19)15(9-14)12(2)24/h3-10H,1-2H3,(H,21,22,23).
What are the key properties of 1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone?
1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone has a molecular weight of 322.34 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]phenyl]ethanone is sourced from PubChem (CID 78319454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).