3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C23H28F2N6O — CID 130201212

IUPAC3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CC(F)(F)C3)nc1)C(=O)N2
InChIInChI=1S/C23H28F2N6O/c1-29(2)22(17-6-4-3-5-7-17)10-8-21(9-11-22)14-31(20(32)28-21)18-12-26-19(27-13-18)30-15-23(24,25)16-30/h3-7,12-13H,8-11,14-16H2,1-2H3,(H,28,32)
InChIKeyXBTVHGBOBLWDOU-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.23
Rot. Bonds4

About 3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201212) has the molecular formula C23H28F2N6O and a molecular weight of 442.51 g/mol. Its IUPAC name is 3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201212
Molecular FormulaC23H28F2N6O
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CC(F)(F)C3)nc1)C(=O)N2
InChIInChI=1S/C23H28F2N6O/c1-29(2)22(17-6-4-3-5-7-17)10-8-21(9-11-22)14-31(20(32)28-21)18-12-26-19(27-13-18)30-15-23(24,25)16-30/h3-7,12-13H,8-11,14-16H2,1-2H3,(H,28,32)
InChIKeyXBTVHGBOBLWDOU-UHFFFAOYSA-N
XLogP3.23
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130201212) is 3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(N3CC(F)(F)C3)nc1)C(=O)N2.
What is the InChIKey of 3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is XBTVHGBOBLWDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O/c1-29(2)22(17-6-4-3-5-7-17)10-8-21(9-11-22)14-31(20(32)28-21)18-12-26-19(27-13-18)30-15-23(24,25)16-30/h3-7,12-13H,8-11,14-16H2,1-2H3,(H,28,32).
What are the key properties of 3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?
3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 442.51 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-8-(dimethylamino)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).