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

C23H25Cl2N3 — CID 142683214

IUPAC(1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1nc(Cc2ccc(Cl)cc2)nc(N2CCc3ccccc3[C@@H]2C)c1C.Cl
InChIInChI=1S/C23H24ClN3.ClH/c1-15-16(2)25-22(14-18-8-10-20(24)11-9-18)26-23(15)27-13-12-19-6-4-5-7-21(19)17(27)3;/h4-11,17H,12-14H2,1-3H3;1H/t17-;/m0./s1
InChIKeyQFTLPONJIIBRBY-LMOVPXPDSA-N
MW414.38 g/mol
LogP5.88
Rot. Bonds3

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

(1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 142683214) has the molecular formula C23H25Cl2N3 and a molecular weight of 414.38 g/mol. Its IUPAC name is (1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name(1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID142683214
Molecular FormulaC23H25Cl2N3
Molecular Weight414.38 g/mol
Exact Mass413.14
IUPAC Name(1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1nc(Cc2ccc(Cl)cc2)nc(N2CCc3ccccc3[C@@H]2C)c1C.Cl
InChIInChI=1S/C23H24ClN3.ClH/c1-15-16(2)25-22(14-18-8-10-20(24)11-9-18)26-23(15)27-13-12-19-6-4-5-7-21(19)17(27)3;/h4-11,17H,12-14H2,1-3H3;1H/t17-;/m0./s1
InChIKeyQFTLPONJIIBRBY-LMOVPXPDSA-N
XLogP5.88
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S)-2-[2-[(4-chlorophenyl)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-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 52943247
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
6-chloro-2-[2-[(2-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 142683213
N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
CID 18315779
4-(6-chloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethyl-N-phenylpyrimidin-2-amine;hydrochloride
CID 18613791
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
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
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-(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 (1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of (1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 142683214) is (1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for (1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for (1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1nc(Cc2ccc(Cl)cc2)nc(N2CCc3ccccc3[C@@H]2C)c1C.Cl.
What is the InChIKey of (1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is QFTLPONJIIBRBY-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H24ClN3.ClH/c1-15-16(2)25-22(14-18-8-10-20(24)11-9-18)26-23(15)27-13-12-19-6-4-5-7-21(19)17(27)3;/h4-11,17H,12-14H2,1-3H3;1H/t17-;/m0./s1.
What are the key properties of (1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
(1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 414.38 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[2-[(4-chlorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 142683214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).