[(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

C19H25F3N4O5 — CID 155828920

IUPAC[(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CCO[C@@H]2CCN(c3ccncn3)C[C@H]21)N1CCCCO1
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-17(21-7-1-2-9-24-21)13-5-10-23-15-4-8-20(11-14(13)15)16-3-6-18-12-19-16;3-2(4,5)1(6)7/h3,6,12-15H,1-2,4-5,7-11H2;(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyMNIQQYJYPDZUEI-USAYTKQKSA-N
MW446.43 g/mol
LogP1.90
Rot. Bonds2

About [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid

[(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155828920) has the molecular formula C19H25F3N4O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155828920
Molecular FormulaC19H25F3N4O5
Molecular Weight446.43 g/mol
Exact Mass446.18
IUPAC Name[(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CCO[C@@H]2CCN(c3ccncn3)C[C@H]21)N1CCCCO1
InChIInChI=1S/C17H24N4O3.C2HF3O2/c22-17(21-7-1-2-9-24-21)13-5-10-23-15-4-8-20(11-14(13)15)16-3-6-18-12-19-16;3-2(4,5)1(6)7/h3,6,12-15H,1-2,4-5,7-11H2;(H,6,7)/t13-,14+,15-;/m1./s1
InChIKeyMNIQQYJYPDZUEI-USAYTKQKSA-N
XLogP1.90
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R,4aS,8aR)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97367132
[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 97367156
(4R,4aR,8aR)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 97388699
(4R,4aS,8aR)-N-propan-2-yl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021731
(4R,4aS,8aR)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021733
(4R,4aS,8aR)-N-(cyclopropylmethyl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021895
[(3aR,7S,7aR)-2-pyrimidin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023442
[(4R,4aR,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97367107
[(4R,4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97388799
(4R,4aS,8aR)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155824089
1-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155829688
[(4R,4aS,8aR)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155832737

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155828920) is [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H]1CCO[C@@H]2CCN(c3ccncn3)C[C@H]21)N1CCCCO1.
What is the InChIKey of [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MNIQQYJYPDZUEI-USAYTKQKSA-N. The full InChI is InChI=1S/C17H24N4O3.C2HF3O2/c22-17(21-7-1-2-9-24-21)13-5-10-23-15-4-8-20(11-14(13)15)16-3-6-18-12-19-16;3-2(4,5)1(6)7/h3,6,12-15H,1-2,4-5,7-11H2;(H,6,7)/t13-,14+,15-;/m1./s1.
What are the key properties of [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.43 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,8aR)-6-pyrimidin-4-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).