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

C22H37N5O2 — CID 72871291

IUPAC5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cnc(N(C)C)nc1)C2
InChIInChI=1S/C22H37N5O2/c1-25(2)21-23-13-18(14-24-21)15-26-7-5-19-12-20(27-8-10-29-11-9-27)4-6-22(19,16-26)17-28-3/h13-14,19-20H,4-12,15-17H2,1-3H3/t19-,20-,22+/m1/s1
InChIKeyCBILMBUCAXRVPU-SJBKTWHCSA-N
MW403.57 g/mol
LogP1.88
Rot. Bonds6

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

5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 72871291) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine
PubChem CID72871291
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine
SMILESCOC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cnc(N(C)C)nc1)C2
InChIInChI=1S/C22H37N5O2/c1-25(2)21-23-13-18(14-24-21)15-26-7-5-19-12-20(27-8-10-29-11-9-27)4-6-22(19,16-26)17-28-3/h13-14,19-20H,4-12,15-17H2,1-3H3/t19-,20-,22+/m1/s1
InChIKeyCBILMBUCAXRVPU-SJBKTWHCSA-N
XLogP1.88
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine (CID 72871291) is 5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine is COC[C@@]12CC[C@@H](N3CCOCC3)C[C@H]1CCN(Cc1cnc(N(C)C)nc1)C2.
What is the InChIKey of 5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is CBILMBUCAXRVPU-SJBKTWHCSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-25(2)21-23-13-18(14-24-21)15-26-7-5-19-12-20(27-8-10-29-11-9-27)4-6-22(19,16-26)17-28-3/h13-14,19-20H,4-12,15-17H2,1-3H3/t19-,20-,22+/m1/s1.
What are the key properties of 5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine?
5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 403.57 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 72871291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).