(2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid

C14H18F3N3O3 — CID 155827371

IUPAC(2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1C[C@H]2CN(c3ncccn3)CC[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O.C2HF3O2/c1-9-7-10-8-15(6-3-11(10)16-9)12-13-4-2-5-14-12;3-2(4,5)1(6)7/h2,4-5,9-11H,3,6-8H2,1H3;(H,6,7)/t9-,10-,11-;/m0./s1
InChIKeyVHIVNTIRJMJPGX-AELSBENASA-N
MW333.31 g/mol
LogP2.11
Rot. Bonds1

About (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid

(2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid (PubChem CID 155827371) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
PubChem CID155827371
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name(2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1C[C@H]2CN(c3ncccn3)CC[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17N3O.C2HF3O2/c1-9-7-10-8-15(6-3-11(10)16-9)12-13-4-2-5-14-12;3-2(4,5)1(6)7/h2,4-5,9-11H,3,6-8H2,1H3;(H,6,7)/t9-,10-,11-;/m0./s1
InChIKeyVHIVNTIRJMJPGX-AELSBENASA-N
XLogP2.11
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(3-Methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742706
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
9-(Oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745295
9-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118745308
2-(2-Methoxyethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745405
2-(Oxolan-3-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745493
9-(Oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746893
8-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
(4R,4aS,7aS)-6-ethyl-1-(5-fluoropyrimidin-2-yl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 127021817
(4aR,7aS)-6-(oxan-4-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023188
Acetic acid;(1-pyrimidin-2-ylpiperidin-4-yl) 2,2,2-trifluoroacetate
CID 66879900

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid (CID 155827371) is (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid is C[C@H]1C[C@H]2CN(c3ncccn3)CC[C@@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
The InChIKey is VHIVNTIRJMJPGX-AELSBENASA-N. The full InChI is InChI=1S/C12H17N3O.C2HF3O2/c1-9-7-10-8-15(6-3-11(10)16-9)12-13-4-2-5-14-12;3-2(4,5)1(6)7/h2,4-5,9-11H,3,6-8H2,1H3;(H,6,7)/t9-,10-,11-;/m0./s1.
What are the key properties of (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid?
(2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid has a molecular weight of 333.31 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-2-methyl-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).