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

C18H20F3N5 — CID 118912062

IUPAC(11bR)-N-[6-methyl-2-(trifluoromethyl)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(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N5/c1-11-8-16(25-17(23-11)18(19,20)21)24-13-2-3-14-12(9-13)4-6-26-7-5-22-10-15(14)26/h2-3,8-9,15,22H,4-7,10H2,1H3,(H,23,24,25)/t15-/m0/s1
InChIKeyJJNJCWNXBYUNJJ-HNNXBMFYSA-N
MW363.39 g/mol
LogP3.05
Rot. Bonds2

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

(11bR)-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (PubChem CID 118912062) has the molecular formula C18H20F3N5 and a molecular weight of 363.39 g/mol. Its IUPAC name is (11bR)-N-[6-methyl-2-(trifluoromethyl)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-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine
PubChem CID118912062
Molecular FormulaC18H20F3N5
Molecular Weight363.39 g/mol
Exact Mass363.17
IUPAC Name(11bR)-N-[6-methyl-2-(trifluoromethyl)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(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N5/c1-11-8-16(25-17(23-11)18(19,20)21)24-13-2-3-14-12(9-13)4-6-26-7-5-22-10-15(14)26/h2-3,8-9,15,22H,4-7,10H2,1H3,(H,23,24,25)/t15-/m0/s1
InChIKeyJJNJCWNXBYUNJJ-HNNXBMFYSA-N
XLogP3.05
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

Revaprazan
CID 204104
Revaprazan Hydrochloride
CID 204103
6-(Piperazin-1-yl)-3,5-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-4-amine
CID 25071940
5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine
CID 6914633
N-(1-phenylethyl)-2-(piperazin-1-yl)quinazolin-4-amine
CID 2950121
PD159790
CID 9889954
7-(4-Phenylpiperazin-1-yl)-2,4-bis(trifluoromethyl)-1,8-naphthyridine
CID 2764724
N~2~-benzyl-6-methyl-N~4~-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 1929483
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-6-methyl-pyridin-4-ylamine
CID 9878065
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-6-ethyl-pyridin-4-ylamine
CID 9921302
(4-Trifluoromethyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidin-4-yl]-amine
CID 11154884
N-(4-tert-butylphenyl)-2-methyl-7-(3-(trifluoromethyl)pyridin-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 11554008

Frequently Asked Questions

What is the IUPAC name of (11bR)-N-[6-methyl-2-(trifluoromethyl)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-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine (CID 118912062) is (11bR)-N-[6-methyl-2-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)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(C(F)(F)F)n1.
What is the InChIKey of (11bR)-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
The InChIKey is JJNJCWNXBYUNJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20F3N5/c1-11-8-16(25-17(23-11)18(19,20)21)24-13-2-3-14-12(9-13)4-6-26-7-5-22-10-15(14)26/h2-3,8-9,15,22H,4-7,10H2,1H3,(H,23,24,25)/t15-/m0/s1.
What are the key properties of (11bR)-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine?
(11bR)-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine has a molecular weight of 363.39 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-N-[6-methyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-9-amine is sourced from PubChem (CID 118912062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).