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

C22H25F3N4O3 — CID 118091604

IUPAC2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@H]1COC[C@H](C)N1c1cc(=O)n2c(n1)N(CC(=O)c1ccccc1)C(C(F)(F)F)CC2
InChIInChI=1S/C22H25F3N4O3/c1-14-12-32-13-15(2)29(14)19-10-20(31)27-9-8-18(22(23,24)25)28(21(27)26-19)11-17(30)16-6-4-3-5-7-16/h3-7,10,14-15,18H,8-9,11-13H2,1-2H3/t14-,15-,18?/m0/s1
InChIKeyBLSGAYFJZWALJD-INHRHCAVSA-N
MW450.46 g/mol
LogP2.88
Rot. Bonds4

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

2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 118091604) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID118091604
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@H]1COC[C@H](C)N1c1cc(=O)n2c(n1)N(CC(=O)c1ccccc1)C(C(F)(F)F)CC2
InChIInChI=1S/C22H25F3N4O3/c1-14-12-32-13-15(2)29(14)19-10-20(31)27-9-8-18(22(23,24)25)28(21(27)26-19)11-17(30)16-6-4-3-5-7-16/h3-7,10,14-15,18H,8-9,11-13H2,1-2H3/t14-,15-,18?/m0/s1
InChIKeyBLSGAYFJZWALJD-INHRHCAVSA-N
XLogP2.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 118091604) is 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is C[C@H]1COC[C@H](C)N1c1cc(=O)n2c(n1)N(CC(=O)c1ccccc1)C(C(F)(F)F)CC2.
What is the InChIKey of 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is BLSGAYFJZWALJD-INHRHCAVSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-14-12-32-13-15(2)29(14)19-10-20(31)27-9-8-18(22(23,24)25)28(21(27)26-19)11-17(30)16-6-4-3-5-7-16/h3-7,10,14-15,18H,8-9,11-13H2,1-2H3/t14-,15-,18?/m0/s1.
What are the key properties of 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 450.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-3,5-dimethylmorpholin-4-yl]-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118091604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).