(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one

C18H26F3N4O3+ — CID 117072310

IUPAC(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one
SMILESCC(C)C(=O)C[N+]1=C2N=C(N3CCOC[C@H]3C)CC(=O)N2CC[C@H]1C(F)(F)F
InChIInChI=1S/C18H26F3N4O3/c1-11(2)13(26)9-25-14(18(19,20)21)4-5-24-16(27)8-15(22-17(24)25)23-6-7-28-10-12(23)3/h11-12,14H,4-10H2,1-3H3/q+1/t12-,14+/m1/s1
InChIKeyFRBNUJIAMCUUAQ-OCCSQVGLSA-N
MW403.43 g/mol
LogP1.27
Rot. Bonds3

About (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one

(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one (PubChem CID 117072310) has the molecular formula C18H26F3N4O3+ and a molecular weight of 403.43 g/mol. Its IUPAC name is (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one.

Molecular Properties

Compound Name(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one
PubChem CID117072310
Molecular FormulaC18H26F3N4O3+
Molecular Weight403.43 g/mol
Exact Mass403.20
IUPAC Name(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one
SMILESCC(C)C(=O)C[N+]1=C2N=C(N3CCOC[C@H]3C)CC(=O)N2CC[C@H]1C(F)(F)F
InChIInChI=1S/C18H26F3N4O3/c1-11(2)13(26)9-25-14(18(19,20)21)4-5-24-16(27)8-15(22-17(24)25)23-6-7-28-10-12(23)3/h11-12,14H,4-10H2,1-3H3/q+1/t12-,14+/m1/s1
InChIKeyFRBNUJIAMCUUAQ-OCCSQVGLSA-N
XLogP1.27
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2-(3-methylmorpholin-4-yl)-9-(5-methyl-2-oxohexyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 123534397
methyl 1-(2-amino-3,3,3-trifluoropropyl)-3-[(3R)-3-methylmorpholin-4-yl]pyrazole-5-carboxylate
CID 163276638
3-fluoro-9-(2-hydroxypropyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 162602345
(8S)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(4-methyl-2-oxopentyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118104529
(6R)-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-(2-oxopropyl)-6-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091521
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
2-(3-methylmorpholin-4-yl)-9-(2-oxo-2-piperidin-4-ylethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 123406552
6-[(3S)-3-methylmorpholin-4-yl]-4-N-(4,4,4-trifluorobutan-2-yl)pyridine-3,4-diamine
CID 118067791
(3R)-3-methyl-4-[4-methyl-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155440037
(3R)-3-methyl-4-[4-methyl-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155439964
9-(2-cyclopropyl-2-oxoethyl)-3-fluoro-2-(3-methylmorpholin-4-yl)-6-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091453
3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-9-[2-(oxan-4-yl)-2-oxoethyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118104570

Frequently Asked Questions

What is the IUPAC name of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one?
The IUPAC name of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one (CID 117072310) is (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one.
What is the SMILES notation for (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one?
The canonical SMILES for (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one is CC(C)C(=O)C[N+]1=C2N=C(N3CCOC[C@H]3C)CC(=O)N2CC[C@H]1C(F)(F)F.
What is the InChIKey of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one?
The InChIKey is FRBNUJIAMCUUAQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H26F3N4O3/c1-11(2)13(26)9-25-14(18(19,20)21)4-5-24-16(27)8-15(22-17(24)25)23-6-7-28-10-12(23)3/h11-12,14H,4-10H2,1-3H3/q+1/t12-,14+/m1/s1.
What are the key properties of (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one?
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one has a molecular weight of 403.43 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(3-methyl-2-oxobutyl)-8-(trifluoromethyl)-3,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one is sourced from PubChem (CID 117072310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).