(8S)-9-[2-(3,4-difluorophenyl)-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

C21H19F5N4O3 — CID 72710039

IUPAC(8S)-9-[2-(3,4-difluorophenyl)-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(F)c(F)c1
InChIInChI=1S/C21H19F5N4O3/c22-14-2-1-11(5-15(14)23)16(31)9-30-17(21(24,25)26)3-4-28-19(32)7-18(27-20(28)30)29-8-13-6-12(29)10-33-13/h1-2,5,7,12-13,17H,3-4,6,8-10H2/t12-,13-,17-/m0/s1
InChIKeyMPBVSJSRDBMYDK-DCGLDWPTSA-N
MW470.40 g/mol
LogP2.52
Rot. Bonds4

About (8S)-9-[2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 72710039) has the molecular formula C21H19F5N4O3 and a molecular weight of 470.40 g/mol. Its IUPAC name is (8S)-9-[2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 CID72710039
Molecular FormulaC21H19F5N4O3
Molecular Weight470.40 g/mol
Exact Mass470.14
IUPAC Name(8S)-9-[2-(3,4-difluorophenyl)-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(F)c(F)c1
InChIInChI=1S/C21H19F5N4O3/c22-14-2-1-11(5-15(14)23)16(31)9-30-17(21(24,25)26)3-4-28-19(32)7-18(27-20(28)30)29-8-13-6-12(29)10-33-13/h1-2,5,7,12-13,17H,3-4,6,8-10H2/t12-,13-,17-/m0/s1
InChIKeyMPBVSJSRDBMYDK-DCGLDWPTSA-N
XLogP2.52
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8S)-9-[2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 72710039) is (8S)-9-[2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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(F)c(F)c1.
What is the InChIKey of (8S)-9-[2-(3,4-difluorophenyl)-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 MPBVSJSRDBMYDK-DCGLDWPTSA-N. The full InChI is InChI=1S/C21H19F5N4O3/c22-14-2-1-11(5-15(14)23)16(31)9-30-17(21(24,25)26)3-4-28-19(32)7-18(27-20(28)30)29-8-13-6-12(29)10-33-13/h1-2,5,7,12-13,17H,3-4,6,8-10H2/t12-,13-,17-/m0/s1.
What are the key properties of (8S)-9-[2-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-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 470.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-[2-(3,4-difluorophenyl)-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 72710039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).