4-[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 72710120

IUPAC4-[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
SMILESN#Cc1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CCC2C(F)(F)F)cc1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)18-5-6-28-20(32)8-19(29-10-16-7-15(29)12-33-16)27-21(28)30(18)11-17(31)14-3-1-13(9-26)2-4-14/h1-4,8,15-16,18H,5-7,10-12H2/t15-,16-,18?/m0/s1
InChIKeyJVVRJIPYQPLOMT-MZQXSQAVSA-N
MW459.43 g/mol
LogP2.12
Rot. Bonds4

About 4-[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

4-[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 72710120) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 4-[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 Name4-[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 CID72710120
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name4-[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
SMILESN#Cc1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CCC2C(F)(F)F)cc1
InChIInChI=1S/C22H20F3N5O3/c23-22(24,25)18-5-6-28-20(32)8-19(29-10-16-7-15(29)12-33-16)27-21(28)30(18)11-17(31)14-3-1-13(9-26)2-4-14/h1-4,8,15-16,18H,5-7,10-12H2/t15-,16-,18?/m0/s1
InChIKeyJVVRJIPYQPLOMT-MZQXSQAVSA-N
XLogP2.12
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[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 4-[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 72710120) is 4-[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 4-[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 4-[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#Cc1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CCC2C(F)(F)F)cc1.
What is the InChIKey of 4-[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 JVVRJIPYQPLOMT-MZQXSQAVSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c23-22(24,25)18-5-6-28-20(32)8-19(29-10-16-7-15(29)12-33-16)27-21(28)30(18)11-17(31)14-3-1-13(9-26)2-4-14/h1-4,8,15-16,18H,5-7,10-12H2/t15-,16-,18?/m0/s1.
What are the key properties of 4-[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?
4-[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 4-[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 72710120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).