(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one

C19H23ClF3N5O2+2 — CID 117072097

IUPAC(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one
SMILESC[C@@H]1COCC/[N+]1=C1/CC(=O)N2CC[C@@H](C(F)(F)F)[N+](Cc3cncc(Cl)c3)=C2N1
InChIInChI=1S/C19H22ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15H,2-5,7,10-11H2,1H3/q+1/p+1/t12-,15+/m1/s1
InChIKeyMZLLVQAJQRAUPD-DOMZBBRYSA-O
MW445.87 g/mol
LogP1.59
Rot. Bonds2

About (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one

(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one (PubChem CID 117072097) has the molecular formula C19H23ClF3N5O2+2 and a molecular weight of 445.87 g/mol. Its IUPAC name is (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one.

Molecular Properties

Compound Name(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one
PubChem CID117072097
Molecular FormulaC19H23ClF3N5O2+2
Molecular Weight445.87 g/mol
Exact Mass445.15
IUPAC Name(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one
SMILESC[C@@H]1COCC/[N+]1=C1/CC(=O)N2CC[C@@H](C(F)(F)F)[N+](Cc3cncc(Cl)c3)=C2N1
InChIInChI=1S/C19H22ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15H,2-5,7,10-11H2,1H3/q+1/p+1/t12-,15+/m1/s1
InChIKeyMZLLVQAJQRAUPD-DOMZBBRYSA-O
XLogP1.59
TPSA60.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one?
The IUPAC name of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one (CID 117072097) is (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one.
What is the SMILES notation for (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one?
The canonical SMILES for (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one is C[C@@H]1COCC/[N+]1=C1/CC(=O)N2CC[C@@H](C(F)(F)F)[N+](Cc3cncc(Cl)c3)=C2N1.
What is the InChIKey of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one?
The InChIKey is MZLLVQAJQRAUPD-DOMZBBRYSA-O. The full InChI is InChI=1S/C19H22ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15H,2-5,7,10-11H2,1H3/q+1/p+1/t12-,15+/m1/s1.
What are the key properties of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one?
(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one has a molecular weight of 445.87 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one is sourced from PubChem (CID 117072097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).