(8S)-9-[2-(4-morpholin-4-ylphenyl)-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

C25H28F3N5O4 — CID 72710040

IUPAC(8S)-9-[2-(4-morpholin-4-ylphenyl)-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
SMILESO=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H28F3N5O4/c26-25(27,28)21-5-6-31-23(35)12-22(32-13-19-11-18(32)15-37-19)29-24(31)33(21)14-20(34)16-1-3-17(4-2-16)30-7-9-36-10-8-30/h1-4,12,18-19,21H,5-11,13-15H2/t18-,19-,21-/m0/s1
InChIKeyCIZSWUNTTYEQIN-ZJOUEHCJSA-N
MW519.52 g/mol
LogP2.08
Rot. Bonds5

About (8S)-9-[2-(4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 72710040) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is (8S)-9-[2-(4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 CID72710040
Molecular FormulaC25H28F3N5O4
Molecular Weight519.52 g/mol
Exact Mass519.21
IUPAC Name(8S)-9-[2-(4-morpholin-4-ylphenyl)-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
SMILESO=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C25H28F3N5O4/c26-25(27,28)21-5-6-31-23(35)12-22(32-13-19-11-18(32)15-37-19)29-24(31)33(21)14-20(34)16-1-3-17(4-2-16)30-7-9-36-10-8-30/h1-4,12,18-19,21H,5-11,13-15H2/t18-,19-,21-/m0/s1
InChIKeyCIZSWUNTTYEQIN-ZJOUEHCJSA-N
XLogP2.08
TPSA80.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (8S)-9-[2-(4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 72710040) is (8S)-9-[2-(4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 O=C(CN1c2nc(N3C[C@@H]4C[C@H]3CO4)cc(=O)n2CC[C@H]1C(F)(F)F)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (8S)-9-[2-(4-morpholin-4-ylphenyl)-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 CIZSWUNTTYEQIN-ZJOUEHCJSA-N. The full InChI is InChI=1S/C25H28F3N5O4/c26-25(27,28)21-5-6-31-23(35)12-22(32-13-19-11-18(32)15-37-19)29-24(31)33(21)14-20(34)16-1-3-17(4-2-16)30-7-9-36-10-8-30/h1-4,12,18-19,21H,5-11,13-15H2/t18-,19-,21-/m0/s1.
What are the key properties of (8S)-9-[2-(4-morpholin-4-ylphenyl)-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-morpholin-4-ylphenyl)-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 519.52 g/mol, XLogP of 2.08, 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-morpholin-4-ylphenyl)-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 72710040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).