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

C18H24F6N4O5 — CID 155837122

IUPAC(4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.2C2HF3O2/c1-17(2)12-10-18(14-15-6-4-7-16-14)9-11-5-3-8-19-13(11)12;2*3-2(4,5)1(6)7/h4,6-7,11-13H,3,5,8-10H2,1-2H3;2*(H,6,7)/t11-,12+,13-;;/m0../s1
InChIKeySDNQXRABBXMSEH-IQRIVPSGSA-N
MW490.40 g/mol
LogP2.29
Rot. Bonds2

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

(4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837122) has the molecular formula C18H24F6N4O5 and a molecular weight of 490.40 g/mol. Its IUPAC name is (4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837122
Molecular FormulaC18H24F6N4O5
Molecular Weight490.40 g/mol
Exact Mass490.17
IUPAC Name(4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O.2C2HF3O2/c1-17(2)12-10-18(14-15-6-4-7-16-14)9-11-5-3-8-19-13(11)12;2*3-2(4,5)1(6)7/h4,6-7,11-13H,3,5,8-10H2,1-2H3;2*(H,6,7)/t11-,12+,13-;;/m0../s1
InChIKeySDNQXRABBXMSEH-IQRIVPSGSA-N
XLogP2.29
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
2-(Oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118746139
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
9-(Cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746936
(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
(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
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 166853983
1,1,1-trifluoropropan-2-yl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 166854408
(4aS,8R,8aS)-N,N-diethyl-6-(5-fluoropyrimidin-2-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364490
(4aS,8R,8aS)-6-(5-fluoropyrimidin-2-yl)-N-methyl-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364493

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 155837122) is (4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is CN(C)[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SDNQXRABBXMSEH-IQRIVPSGSA-N. The full InChI is InChI=1S/C14H22N4O.2C2HF3O2/c1-17(2)12-10-18(14-15-6-4-7-16-14)9-11-5-3-8-19-13(11)12;2*3-2(4,5)1(6)7/h4,6-7,11-13H,3,5,8-10H2,1-2H3;2*(H,6,7)/t11-,12+,13-;;/m0../s1.
What are the key properties of (4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
(4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 490.40 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).