4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C17H24F3N3O5 — CID 155853807

IUPAC4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC12CCCOC1CCN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3.C2HF3O2/c1-19-10-15-5-3-7-21-12(15)4-6-18(9-15)13-8-14(20-2)17-11-16-13;3-2(4,5)1(6)7/h8,11-12H,3-7,9-10H2,1-2H3;(H,6,7)
InChIKeyNOYZWRQAXDDUSN-UHFFFAOYSA-N
MW407.39 g/mol
LogP2.14
Rot. Bonds4

About 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid

4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155853807) has the molecular formula C17H24F3N3O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155853807
Molecular FormulaC17H24F3N3O5
Molecular Weight407.39 g/mol
Exact Mass407.17
IUPAC Name4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESCOCC12CCCOC1CCN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N3O3.C2HF3O2/c1-19-10-15-5-3-7-21-12(15)4-6-18(9-15)13-8-14(20-2)17-11-16-13;3-2(4,5)1(6)7/h8,11-12H,3-7,9-10H2,1-2H3;(H,6,7)
InChIKeyNOYZWRQAXDDUSN-UHFFFAOYSA-N
XLogP2.14
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155853807) is 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is COCC12CCCOC1CCN(c1cc(OC)ncn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is NOYZWRQAXDDUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.C2HF3O2/c1-19-10-15-5-3-7-21-12(15)4-6-18(9-15)13-8-14(20-2)17-11-16-13;3-2(4,5)1(6)7/h8,11-12H,3-7,9-10H2,1-2H3;(H,6,7).
What are the key properties of 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 407.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(methoxymethyl)-6-(6-methoxypyrimidin-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).