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

C22H25F3N4O3 — CID 118091590

IUPAC(8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCC1(C)COCCN1c1cc(=O)n2c(n1)N(CC(=O)c1ccccc1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C22H25F3N4O3/c1-21(2)14-32-11-10-29(21)18-12-19(31)27-9-8-17(22(23,24)25)28(20(27)26-18)13-16(30)15-6-4-3-5-7-15/h3-7,12,17H,8-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyHDBWXFMHBIWXCY-KRWDZBQOSA-N
MW450.46 g/mol
LogP2.88
Rot. Bonds4

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

(8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 118091590) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is (8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID118091590
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name(8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCC1(C)COCCN1c1cc(=O)n2c(n1)N(CC(=O)c1ccccc1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C22H25F3N4O3/c1-21(2)14-32-11-10-29(21)18-12-19(31)27-9-8-17(22(23,24)25)28(20(27)26-18)13-16(30)15-6-4-3-5-7-15/h3-7,12,17H,8-11,13-14H2,1-2H3/t17-/m0/s1
InChIKeyHDBWXFMHBIWXCY-KRWDZBQOSA-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 (8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 118091590) is (8S)-2-(3,3-dimethylmorpholin-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-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is CC1(C)COCCN1c1cc(=O)n2c(n1)N(CC(=O)c1ccccc1)[C@H](C(F)(F)F)CC2.
What is the InChIKey of (8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is HDBWXFMHBIWXCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-21(2)14-32-11-10-29(21)18-12-19(31)27-9-8-17(22(23,24)25)28(20(27)26-18)13-16(30)15-6-4-3-5-7-15/h3-7,12,17H,8-11,13-14H2,1-2H3/t17-/m0/s1.
What are the key properties of (8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-2-(3,3-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 (8S)-2-(3,3-dimethylmorpholin-4-yl)-9-phenacyl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 118091590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).