1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone

C17H20FN3O — CID 90322520

IUPAC1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(-c2cnc(N(C)C)nc2C(C)C)ccc1F
InChIInChI=1S/C17H20FN3O/c1-10(2)16-14(9-19-17(20-16)21(4)5)12-6-7-15(18)13(8-12)11(3)22/h6-10H,1-5H3
InChIKeyXMIKFGXUCNQZFW-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.67
Rot. Bonds4

About 1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone

1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone (PubChem CID 90322520) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone
PubChem CID90322520
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone
SMILESCC(=O)c1cc(-c2cnc(N(C)C)nc2C(C)C)ccc1F
InChIInChI=1S/C17H20FN3O/c1-10(2)16-14(9-19-17(20-16)21(4)5)12-6-7-15(18)13(8-12)11(3)22/h6-10H,1-5H3
InChIKeyXMIKFGXUCNQZFW-UHFFFAOYSA-N
XLogP3.67
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone?
The IUPAC name of 1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone (CID 90322520) is 1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone is CC(=O)c1cc(-c2cnc(N(C)C)nc2C(C)C)ccc1F.
What is the InChIKey of 1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone?
The InChIKey is XMIKFGXUCNQZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-10(2)16-14(9-19-17(20-16)21(4)5)12-6-7-15(18)13(8-12)11(3)22/h6-10H,1-5H3.
What are the key properties of 1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone?
1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone has a molecular weight of 301.37 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(dimethylamino)-4-propan-2-ylpyrimidin-5-yl]-2-fluorophenyl]ethanone is sourced from PubChem (CID 90322520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).