3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile

C22H20F3N5O3 — CID 118194396

About 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile

3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile (PubChem CID 118194396) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile
• PubChem CID: 118194396
• Molecular Formula: C22H20F3N5O3
• Molecular Weight: 459.43 g/mol
• Exact Mass: 459.15
• IUPAC Name: 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile
• SMILES: N#Cc1cccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CCC2C(F)(F)F)c1
• InChI: InChI=1S/C22H20F3N5O3/c23-22(24,25)18-4-5-28-20(32)8-19(29-10-16-7-15(29)12-33-16)27-21(28)30(18)11-17(31)14-3-1-2-13(6-14)9-26/h1-3,6,8,15-16,18H,4-5,7,10-12H2/t15-,16-,18?/m0/s1
• InChIKey: WYOMSLPYRBJFLC-MZQXSQAVSA-N
• XLogP: 2.12
• TPSA: 91.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.43
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile?

The IUPAC name of 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile (CID 118194396) is 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile.

What is the SMILES notation for 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile?

The canonical SMILES for 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile is N#Cc1cccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CCC2C(F)(F)F)c1.

What is the InChIKey of 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile?

The InChIKey is WYOMSLPYRBJFLC-MZQXSQAVSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)18-4-5-28-20(32)8-19(29-10-16-7-15(29)12-33-16)27-21(28)30(18)11-17(31)14-3-1-2-13(6-14)9-26/h1-3,6,8,15-16,18H,4-5,7,10-12H2/t15-,16-,18?/m0/s1.

What are the key properties of 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile?

3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile has a molecular weight of 459.43 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetyl]benzonitrile is sourced from PubChem (CID 118194396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).