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

C17H20F3N5O3 — CID 118091705

IUPAC(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1ccno1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C17H20F3N5O3/c1-11-10-27-7-6-23(11)14-8-15(26)24-5-3-13(17(18,19)20)25(16(24)22-14)9-12-2-4-21-28-12/h2,4,8,11,13H,3,5-7,9-10H2,1H3/t11-,13+/m1/s1
InChIKeySEQQRYBSYPGDPL-YPMHNXCESA-N
MW399.37 g/mol
LogP1.80
Rot. Bonds3

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

(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 118091705) has the molecular formula C17H20F3N5O3 and a molecular weight of 399.37 g/mol. Its IUPAC name is (8S)-2-[(3R)-3-methylmorpholin-4-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-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID118091705
Molecular FormulaC17H20F3N5O3
Molecular Weight399.37 g/mol
Exact Mass399.15
IUPAC Name(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1ccno1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C17H20F3N5O3/c1-11-10-27-7-6-23(11)14-8-15(26)24-5-3-13(17(18,19)20)25(16(24)22-14)9-12-2-4-21-28-12/h2,4,8,11,13H,3,5-7,9-10H2,1H3/t11-,13+/m1/s1
InChIKeySEQQRYBSYPGDPL-YPMHNXCESA-N
XLogP1.80
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (8S)-2-[(3R)-3-methylmorpholin-4-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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Related Compounds

(8S)-2-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72709515
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091396
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72709433
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091522
(8S)-9-[(6-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72709951
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(2-propan-2-yloxyethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091506
9-(2-fluoro-3-methylbutyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091371
9-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091408
(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
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(2-propan-2-yloxy-3-pyridinyl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091363
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-oxoethyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091485
tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate
CID 118104510

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(3R)-3-methylmorpholin-4-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-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 118091705) is (8S)-2-[(3R)-3-methylmorpholin-4-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-[(3R)-3-methylmorpholin-4-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-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1ccno1)[C@H](C(F)(F)F)CC2.
What is the InChIKey of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is SEQQRYBSYPGDPL-YPMHNXCESA-N. The full InChI is InChI=1S/C17H20F3N5O3/c1-11-10-27-7-6-23(11)14-8-15(26)24-5-3-13(17(18,19)20)25(16(24)22-14)9-12-2-4-21-28-12/h2,4,8,11,13H,3,5-7,9-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-2-[(3R)-3-methylmorpholin-4-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 399.37 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(3R)-3-methylmorpholin-4-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 118091705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).