2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine

C22H37N5O2 — CID 133138602

IUPAC2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine
SMILESCOC[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CCN(c1ncc(C)c(N(C)C)n1)C2
InChIInChI=1S/C22H37N5O2/c1-17-14-23-21(24-20(17)25(2)3)27-8-6-18-13-19(26-9-11-29-12-10-26)5-7-22(18,15-27)16-28-4/h14,18-19H,5-13,15-16H2,1-4H3/t18-,19-,22+/m0/s1
InChIKeyVTUCLNHNLPUFTI-CNNODRBYSA-N
MW403.57 g/mol
LogP2.19
Rot. Bonds5

About 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine

2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine (PubChem CID 133138602) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine
PubChem CID133138602
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine
SMILESCOC[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CCN(c1ncc(C)c(N(C)C)n1)C2
InChIInChI=1S/C22H37N5O2/c1-17-14-23-21(24-20(17)25(2)3)27-8-6-18-13-19(26-9-11-29-12-10-26)5-7-22(18,15-27)16-28-4/h14,18-19H,5-13,15-16H2,1-4H3/t18-,19-,22+/m0/s1
InChIKeyVTUCLNHNLPUFTI-CNNODRBYSA-N
XLogP2.19
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine with MolForge

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Related Compounds

2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N-methylpyrimidin-4-amine
CID 72913725
4-[(4aR,6R,8aS)-2-(5-ethyl-2-methylpyrimidin-4-yl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 135103825
4-[(4aS,6S,8aR)-8a-(methoxymethyl)-2-(6-methylpyridazin-3-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133128451
4-[(4aR,6R,8aS)-2-(5-chloro-2-pyridinyl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72843000
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-(6-methoxypyrimidin-4-yl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72902890
4-[(4aR,6R,8aS)-2-isoquinolin-1-yl-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72901156
6-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2,4-dimethylpyridine-3-carbonitrile
CID 133112087
2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]pyridine-3-carboxamide
CID 72916193
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(2-methylphenyl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 56890516
4-[(4aR,6R,8aS)-8a-(methoxymethyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72894564
4-[(4aS,6S,8aR)-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133125395
4-[(4aS,6S,8aR)-2-[(1-ethylpyrazol-4-yl)methyl]-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 133110483

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine?
The IUPAC name of 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine (CID 133138602) is 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine.
What is the SMILES notation for 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine?
The canonical SMILES for 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine is COC[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CCN(c1ncc(C)c(N(C)C)n1)C2.
What is the InChIKey of 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine?
The InChIKey is VTUCLNHNLPUFTI-CNNODRBYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-17-14-23-21(24-20(17)25(2)3)27-8-6-18-13-19(26-9-11-29-12-10-26)5-7-22(18,15-27)16-28-4/h14,18-19H,5-13,15-16H2,1-4H3/t18-,19-,22+/m0/s1.
What are the key properties of 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine?
2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine has a molecular weight of 403.57 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,6S,8aR)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N,N,5-trimethylpyrimidin-4-amine is sourced from PubChem (CID 133138602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).