3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one

C25H21F2N3O3 — CID 70307959

IUPAC3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one
SMILESO=C1C(c2cncnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCN3CCOCC3)cc21
InChIInChI=1S/C25H21F2N3O3/c26-18-9-16(10-19(27)11-18)23-21-2-1-20(33-8-5-30-3-6-32-7-4-30)12-22(21)25(31)24(23)17-13-28-15-29-14-17/h1-2,9-15H,3-8H2
InChIKeyZXSDASRRPJIXFW-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.62
Rot. Bonds6

About 3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one

3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one (PubChem CID 70307959) has the molecular formula C25H21F2N3O3 and a molecular weight of 449.46 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one
PubChem CID70307959
Molecular FormulaC25H21F2N3O3
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one
SMILESO=C1C(c2cncnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCN3CCOCC3)cc21
InChIInChI=1S/C25H21F2N3O3/c26-18-9-16(10-19(27)11-18)23-21-2-1-20(33-8-5-30-3-6-32-7-4-30)12-22(21)25(31)24(23)17-13-28-15-29-14-17/h1-2,9-15H,3-8H2
InChIKeyZXSDASRRPJIXFW-UHFFFAOYSA-N
XLogP3.62
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one?
The IUPAC name of 3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one (CID 70307959) is 3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one.
What is the SMILES notation for 3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one?
The canonical SMILES for 3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one is O=C1C(c2cncnc2)=C(c2cc(F)cc(F)c2)c2ccc(OCCN3CCOCC3)cc21.
What is the InChIKey of 3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one?
The InChIKey is ZXSDASRRPJIXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O3/c26-18-9-16(10-19(27)11-18)23-21-2-1-20(33-8-5-30-3-6-32-7-4-30)12-22(21)25(31)24(23)17-13-28-15-29-14-17/h1-2,9-15H,3-8H2.
What are the key properties of 3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one?
3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one has a molecular weight of 449.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-6-(2-morpholin-4-ylethoxy)-2-pyrimidin-5-ylinden-1-one is sourced from PubChem (CID 70307959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).