(8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C17H19F4N5O3 — CID 118091368

IUPAC(8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1nc2n(c(=O)c1F)CC[C@@H](C(F)(F)F)N2Cc1ccon1
InChIInChI=1S/C17H19F4N5O3/c1-10-9-28-7-5-24(10)14-13(18)15(27)25-4-2-12(17(19,20)21)26(16(25)22-14)8-11-3-6-29-23-11/h3,6,10,12H,2,4-5,7-9H2,1H3/t10-,12+/m1/s1
InChIKeyXRIDRORMIXTPNC-PWSUYJOCSA-N
MW417.36 g/mol
LogP1.94
Rot. Bonds3

About (8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

(8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 118091368) has the molecular formula C17H19F4N5O3 and a molecular weight of 417.36 g/mol. Its IUPAC name is (8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID118091368
Molecular FormulaC17H19F4N5O3
Molecular Weight417.36 g/mol
Exact Mass417.14
IUPAC Name(8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1nc2n(c(=O)c1F)CC[C@@H](C(F)(F)F)N2Cc1ccon1
InChIInChI=1S/C17H19F4N5O3/c1-10-9-28-7-5-24(10)14-13(18)15(27)25-4-2-12(17(19,20)21)26(16(25)22-14)8-11-3-6-29-23-11/h3,6,10,12H,2,4-5,7-9H2,1H3/t10-,12+/m1/s1
InChIKeyXRIDRORMIXTPNC-PWSUYJOCSA-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 ≤ 500417.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 118091368) is (8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is C[C@@H]1COCCN1c1nc2n(c(=O)c1F)CC[C@@H](C(F)(F)F)N2Cc1ccon1.
What is the InChIKey of (8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is XRIDRORMIXTPNC-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H19F4N5O3/c1-10-9-28-7-5-24(10)14-13(18)15(27)25-4-2-12(17(19,20)21)26(16(25)22-14)8-11-3-6-29-23-11/h3,6,10,12H,2,4-5,7-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 417.36 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)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-3-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118091368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).