1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone

C17H14N4O — CID 14347154

IUPAC1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C17H14N4O/c1-12(22)13-4-2-6-15(10-13)20-17-19-9-7-16(21-17)14-5-3-8-18-11-14/h2-11H,1H3,(H,19,20,21)
InChIKeyRFHHIDZIVVLHQB-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.48
Rot. Bonds4

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

1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone (PubChem CID 14347154) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
PubChem CID14347154
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIInChI=1S/C17H14N4O/c1-12(22)13-4-2-6-15(10-13)20-17-19-9-7-16(21-17)14-5-3-8-18-11-14/h2-11H,1H3,(H,19,20,21)
InChIKeyRFHHIDZIVVLHQB-UHFFFAOYSA-N
XLogP3.48
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone (CID 14347154) is 1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1.
What is the InChIKey of 1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
The InChIKey is RFHHIDZIVVLHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-12(22)13-4-2-6-15(10-13)20-17-19-9-7-16(21-17)14-5-3-8-18-11-14/h2-11H,1H3,(H,19,20,21).
What are the key properties of 1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone?
1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone has a molecular weight of 290.33 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 14347154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).