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

C21H23F3N4O3 — CID 118091798

IUPAC(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CC(=O)c1ccccc1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C21H23F3N4O3/c1-14-13-31-10-9-26(14)18-11-19(30)27-8-7-17(21(22,23)24)28(20(27)25-18)12-16(29)15-5-3-2-4-6-15/h2-6,11,14,17H,7-10,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyPOHOEKKZXFBLBA-PBHICJAKSA-N
MW436.43 g/mol
LogP2.49
Rot. Bonds4

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

(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 118091798) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-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-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID118091798
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CC(=O)c1ccccc1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C21H23F3N4O3/c1-14-13-31-10-9-26(14)18-11-19(30)27-8-7-17(21(22,23)24)28(20(27)25-18)12-16(29)15-5-3-2-4-6-15/h2-6,11,14,17H,7-10,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyPOHOEKKZXFBLBA-PBHICJAKSA-N
XLogP2.49
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 72709292
CID 72709292
CID 72710039
CID 72710039
CID 72710120
CID 72710120
CID 72710207
CID 72710207
CID 118194396
CID 118194396
CID 135963111
CID 135963111
CID 49853887
CID 49853887
CID 49853888
CID 49853888
CID 49853892
CID 49853892
CID 49854088
CID 49854088
CID 49854090
CID 49854090
CID 49854297
CID 49854297

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-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-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 118091798) is (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-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-phenacyl-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-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(CC(=O)c1ccccc1)[C@H](C(F)(F)F)CC2.
What is the InChIKey of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is POHOEKKZXFBLBA-PBHICJAKSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-14-13-31-10-9-26(14)18-11-19(30)27-8-7-17(21(22,23)24)28(20(27)25-18)12-16(29)15-5-3-2-4-6-15/h2-6,11,14,17H,7-10,12-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 436.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118091798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).