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

C20H33N5O2 — CID 72913725

IUPAC2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N-methylpyrimidin-4-amine
SMILESCNc1ccnc(N2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(COC)C2)n1
InChIInChI=1S/C20H33N5O2/c1-21-18-4-7-22-19(23-18)25-8-5-16-13-17(24-9-11-27-12-10-24)3-6-20(16,14-25)15-26-2/h4,7,16-17H,3,5-6,8-15H2,1-2H3,(H,21,22,23)/t16-,17-,20+/m1/s1
InChIKeyIXQUTIGRDFLQNA-HLIPFELVSA-N
MW375.52 g/mol
LogP1.86
Rot. Bonds5

About 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

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 (PubChem CID 72913725) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N-methylpyrimidin-4-amine
PubChem CID72913725
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-N-methylpyrimidin-4-amine
SMILESCNc1ccnc(N2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(COC)C2)n1
InChIInChI=1S/C20H33N5O2/c1-21-18-4-7-22-19(23-18)25-8-5-16-13-17(24-9-11-27-12-10-24)3-6-20(16,14-25)15-26-2/h4,7,16-17H,3,5-6,8-15H2,1-2H3,(H,21,22,23)/t16-,17-,20+/m1/s1
InChIKeyIXQUTIGRDFLQNA-HLIPFELVSA-N
XLogP1.86
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4-[(4aR,6R,8aS)-2-isoquinolin-1-yl-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 72901156
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
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)-2-(5-ethyl-2-methylpyrimidin-4-yl)-8a-(methoxymethyl)-1,3,4,4a,5,6,7,8-octahydroisoquinolin-6-yl]morpholine
CID 135103825
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
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
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
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-[[8a-(methoxymethyl)-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]methyl]-2,1,3-benzoxadiazole
CID 156605828
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1ccnc(N2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(COC)C2)n1.
What is the InChIKey of 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?
The InChIKey is IXQUTIGRDFLQNA-HLIPFELVSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-21-18-4-7-22-19(23-18)25-8-5-16-13-17(24-9-11-27-12-10-24)3-6-20(16,14-25)15-26-2/h4,7,16-17H,3,5-6,8-15H2,1-2H3,(H,21,22,23)/t16-,17-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 375.52 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72913725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).