[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C17H23F3N4O4 — CID 155828842

IUPAC[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)c2ccncn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-18(2)13-9-19(8-11-4-3-7-21-14(11)13)15(20)12-5-6-16-10-17-12;3-2(4,5)1(6)7/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3;(H,6,7)/t11-,13+,14-;/m0./s1
InChIKeyDOHKITCXAMXBIB-SPPVMEGGSA-N
MW404.39 g/mol
LogP1.29
Rot. Bonds2

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

[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155828842) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155828842
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)c2ccncn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-18(2)13-9-19(8-11-4-3-7-21-14(11)13)15(20)12-5-6-16-10-17-12;3-2(4,5)1(6)7/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3;(H,6,7)/t11-,13+,14-;/m0./s1
InChIKeyDOHKITCXAMXBIB-SPPVMEGGSA-N
XLogP1.29
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155828842) is [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CN(C(=O)c2ccncn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DOHKITCXAMXBIB-SPPVMEGGSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-18(2)13-9-19(8-11-4-3-7-21-14(11)13)15(20)12-5-6-16-10-17-12;3-2(4,5)1(6)7/h5-6,10-11,13-14H,3-4,7-9H2,1-2H3;(H,6,7)/t11-,13+,14-;/m0./s1.
What are the key properties of [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).