(8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C22H23F3N4O5S — CID 72709617

IUPAC(8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCS(=O)(=O)c1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N4O5S/c1-35(32,33)16-4-2-13(3-5-16)17(30)11-29-18(22(23,24)25)6-7-27-20(31)9-19(26-21(27)29)28-10-15-8-14(28)12-34-15/h2-5,9,14-15,18H,6-8,10-12H2,1H3/t14-,15-,18-/m0/s1
InChIKeyOIQPJGDNKGAEBO-MPGHIAIKSA-N
MW512.51 g/mol
LogP1.65
Rot. Bonds5

About (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

(8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 72709617) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID72709617
Molecular FormulaC22H23F3N4O5S
Molecular Weight512.51 g/mol
Exact Mass512.13
IUPAC Name(8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCS(=O)(=O)c1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N4O5S/c1-35(32,33)16-4-2-13(3-5-16)17(30)11-29-18(22(23,24)25)6-7-27-20(31)9-19(26-21(27)29)28-10-15-8-14(28)12-34-15/h2-5,9,14-15,18H,6-8,10-12H2,1H3/t14-,15-,18-/m0/s1
InChIKeyOIQPJGDNKGAEBO-MPGHIAIKSA-N
XLogP1.65
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 72709617) is (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is CS(=O)(=O)c1ccc(C(=O)CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)cc1.
What is the InChIKey of (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is OIQPJGDNKGAEBO-MPGHIAIKSA-N. The full InChI is InChI=1S/C22H23F3N4O5S/c1-35(32,33)16-4-2-13(3-5-16)17(30)11-29-18(22(23,24)25)6-7-27-20(31)9-19(26-21(27)29)28-10-15-8-14(28)12-34-15/h2-5,9,14-15,18H,6-8,10-12H2,1H3/t14-,15-,18-/m0/s1.
What are the key properties of (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 512.51 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72709617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).