(8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C18H20F3N5O3 — CID 118091317

IUPAC(8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CC3CCC(C2)O3)nc2n1CC[C@@H](C(F)(F)F)N2Cc1ccno1
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)14-4-6-25-16(27)7-15(24-8-11-1-2-12(9-24)28-11)23-17(25)26(14)10-13-3-5-22-29-13/h3,5,7,11-12,14H,1-2,4,6,8-10H2/t11?,12?,14-/m0/s1
InChIKeySPOWQHCEGQEBBF-YIZWMMSDSA-N
MW411.38 g/mol
LogP1.94
Rot. Bonds3

About (8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

(8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 118091317) has the molecular formula C18H20F3N5O3 and a molecular weight of 411.38 g/mol. Its IUPAC name is (8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID118091317
Molecular FormulaC18H20F3N5O3
Molecular Weight411.38 g/mol
Exact Mass411.15
IUPAC Name(8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CC3CCC(C2)O3)nc2n1CC[C@@H](C(F)(F)F)N2Cc1ccno1
InChIInChI=1S/C18H20F3N5O3/c19-18(20,21)14-4-6-25-16(27)7-15(24-8-11-1-2-12(9-24)28-11)23-17(25)26(14)10-13-3-5-22-29-13/h3,5,7,11-12,14H,1-2,4,6,8-10H2/t11?,12?,14-/m0/s1
InChIKeySPOWQHCEGQEBBF-YIZWMMSDSA-N
XLogP1.94
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-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)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 118091317) is (8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is O=c1cc(N2CC3CCC(C2)O3)nc2n1CC[C@@H](C(F)(F)F)N2Cc1ccno1.
What is the InChIKey of (8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is SPOWQHCEGQEBBF-YIZWMMSDSA-N. The full InChI is InChI=1S/C18H20F3N5O3/c19-18(20,21)14-4-6-25-16(27)7-15(24-8-11-1-2-12(9-24)28-11)23-17(25)26(14)10-13-3-5-22-29-13/h3,5,7,11-12,14H,1-2,4,6,8-10H2/t11?,12?,14-/m0/s1.
What are the key properties of (8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 411.38 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118091317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).