1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one

C19H16FN3O2 — CID 123818234

IUPAC1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one
SMILESCC(=O)COc1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C19H16FN3O2/c1-12(24)11-25-18-5-3-2-4-16(18)13-6-7-15(17(20)8-13)14-9-22-19(21)23-10-14/h2-10H,11H2,1H3,(H2,21,22,23)
InChIKeyLELSGPYADIDQNZ-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.50
Rot. Bonds5

About 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one

1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one (PubChem CID 123818234) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one
PubChem CID123818234
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one
SMILESCC(=O)COc1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C19H16FN3O2/c1-12(24)11-25-18-5-3-2-4-16(18)13-6-7-15(17(20)8-13)14-9-22-19(21)23-10-14/h2-10H,11H2,1H3,(H2,21,22,23)
InChIKeyLELSGPYADIDQNZ-UHFFFAOYSA-N
XLogP3.50
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one?
The IUPAC name of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one (CID 123818234) is 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one.
What is the SMILES notation for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one?
The canonical SMILES for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one is CC(=O)COc1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one?
The InChIKey is LELSGPYADIDQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-12(24)11-25-18-5-3-2-4-16(18)13-6-7-15(17(20)8-13)14-9-22-19(21)23-10-14/h2-10H,11H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one?
1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one has a molecular weight of 337.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one is sourced from PubChem (CID 123818234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).