(11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine

C19H22F3N5O — CID 118912078

IUPAC(11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESCc1cc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc(OCC(F)(F)F)n1
InChIInChI=1S/C19H22F3N5O/c1-12-8-17(26-18(24-12)28-11-19(20,21)22)25-14-2-3-15-13(9-14)4-6-27-7-5-23-10-16(15)27/h2-3,8-9,16,23H,4-7,10-11H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyCIEVZTFXDZYXLC-INIZCTEOSA-N
MW393.41 g/mol
LogP2.97
Rot. Bonds4

About (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine

(11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (PubChem CID 118912078) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.

Molecular Properties

Compound Name(11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
PubChem CID118912078
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC Name(11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
SMILESCc1cc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc(OCC(F)(F)F)n1
InChIInChI=1S/C19H22F3N5O/c1-12-8-17(26-18(24-12)28-11-19(20,21)22)25-14-2-3-15-13(9-14)4-6-27-7-5-23-10-16(15)27/h2-3,8-9,16,23H,4-7,10-11H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyCIEVZTFXDZYXLC-INIZCTEOSA-N
XLogP2.97
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The IUPAC name of (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (CID 118912078) is (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine.
What is the SMILES notation for (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The canonical SMILES for (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is Cc1cc(Nc2ccc3c(c2)CCN2CCNC[C@@H]32)nc(OCC(F)(F)F)n1.
What is the InChIKey of (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The InChIKey is CIEVZTFXDZYXLC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-12-8-17(26-18(24-12)28-11-19(20,21)22)25-14-2-3-15-13(9-14)4-6-27-7-5-23-10-16(15)27/h2-3,8-9,16,23H,4-7,10-11H2,1H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
(11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine has a molecular weight of 393.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-N-[6-methyl-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is sourced from PubChem (CID 118912078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).