2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

C23H25ClFN3 — CID 142683227

IUPAC2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1nc(Cc2ccccc2F)nc(N2CCc3ccccc3C2C)c1C.Cl
InChIInChI=1S/C23H24FN3.ClH/c1-15-16(2)25-22(14-19-9-5-7-11-21(19)24)26-23(15)27-13-12-18-8-4-6-10-20(18)17(27)3;/h4-11,17H,12-14H2,1-3H3;1H
InChIKeySJECMZLGLXABCG-UHFFFAOYSA-N
MW397.93 g/mol
LogP5.37
Rot. Bonds3

About 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 142683227) has the molecular formula C23H25ClFN3 and a molecular weight of 397.93 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID142683227
Molecular FormulaC23H25ClFN3
Molecular Weight397.93 g/mol
Exact Mass397.17
IUPAC Name2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1nc(Cc2ccccc2F)nc(N2CCc3ccccc3C2C)c1C.Cl
InChIInChI=1S/C23H24FN3.ClH/c1-15-16(2)25-22(14-19-9-5-7-11-21(19)24)26-23(15)27-13-12-18-8-4-6-10-20(18)17(27)3;/h4-11,17H,12-14H2,1-3H3;1H
InChIKeySJECMZLGLXABCG-UHFFFAOYSA-N
XLogP5.37
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.93
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride with MolForge

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Related Compounds

6-chloro-2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 142683213
(1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142683214
6-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142683230
6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 52943247
N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
CID 18315779
4,5-dimethyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-phenylpyrimidin-2-amine
CID 54312153
N-[4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]propan-1-imine
CID 57100121
N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
CID 18921674
4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine;hydrochloride
CID 18315783
2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142683168
4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride
CID 18613791
4-(7-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-difluorophenyl)-5,6-dimethylpyrimidin-2-amine
CID 18613780

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 142683227) is 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1nc(Cc2ccccc2F)nc(N2CCc3ccccc3C2C)c1C.Cl.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is SJECMZLGLXABCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3.ClH/c1-15-16(2)25-22(14-19-9-5-7-11-21(19)24)26-23(15)27-13-12-18-8-4-6-10-20(18)17(27)3;/h4-11,17H,12-14H2,1-3H3;1H.
What are the key properties of 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 397.93 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 142683227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).