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

C25H27ClFN3 — CID 142683168

IUPAC2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1nc(C2(c3ccc(F)cc3)CC2)nc(N2CCc3ccccc3C2C)c1C.Cl
InChIInChI=1S/C25H26FN3.ClH/c1-16-17(2)27-24(25(13-14-25)20-8-10-21(26)11-9-20)28-23(16)29-15-12-19-6-4-5-7-22(19)18(29)3;/h4-11,18H,12-15H2,1-3H3;1H
InChIKeyIBNCJPBWOFWFPI-UHFFFAOYSA-N
MW423.96 g/mol
LogP5.86
Rot. Bonds3

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

2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 142683168) has the molecular formula C25H27ClFN3 and a molecular weight of 423.96 g/mol. Its IUPAC name is 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID142683168
Molecular FormulaC25H27ClFN3
Molecular Weight423.96 g/mol
Exact Mass423.19
IUPAC Name2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1nc(C2(c3ccc(F)cc3)CC2)nc(N2CCc3ccccc3C2C)c1C.Cl
InChIInChI=1S/C25H26FN3.ClH/c1-16-17(2)27-24(25(13-14-25)20-8-10-21(26)11-9-20)28-23(16)29-15-12-19-6-4-5-7-22(19)18(29)3;/h4-11,18H,12-15H2,1-3H3;1H
InChIKeyIBNCJPBWOFWFPI-UHFFFAOYSA-N
XLogP5.86
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.96
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(4-fluoro-2-methylphenyl)-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
CID 18921674
2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142683227
6-fluoro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142683230
4,5-dimethyl-6-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-phenylpyrimidin-2-amine
CID 54312153
[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol
CID 52942738
N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
CID 18315779
(1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142683214
N-[4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]propan-1-imine
CID 57100121
6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 52943247
4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine;hydrochloride
CID 18315783
N-(4-fluorophenyl)-4-[1-(iodomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5,6-dimethylpyrimidin-2-amine
CID 163671130
N-(4-fluorophenyl)-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1H-cyclopenta[d]pyrimidin-2-amine;hydrochloride
CID 18921738

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 142683168) is 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1nc(C2(c3ccc(F)cc3)CC2)nc(N2CCc3ccccc3C2C)c1C.Cl.
What is the InChIKey of 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is IBNCJPBWOFWFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3.ClH/c1-16-17(2)27-24(25(13-14-25)20-8-10-21(26)11-9-20)28-23(16)29-15-12-19-6-4-5-7-22(19)18(29)3;/h4-11,18H,12-15H2,1-3H3;1H.
What are the key properties of 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 423.96 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-fluorophenyl)cyclopropyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 142683168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).