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

C23H24Cl2FN3 — CID 52943246

IUPAC6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1nc(Cc2ccc(F)cc2)nc(N2CCc3cc(Cl)ccc3C2C)c1C.Cl
InChIInChI=1S/C23H23ClFN3.ClH/c1-14-15(2)26-22(12-17-4-7-20(25)8-5-17)27-23(14)28-11-10-18-13-19(24)6-9-21(18)16(28)3;/h4-9,13,16H,10-12H2,1-3H3;1H
InChIKeyODFUHQOUUUDSLC-UHFFFAOYSA-N
MW432.37 g/mol
LogP6.02
Rot. Bonds3

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

6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 52943246) has the molecular formula C23H24Cl2FN3 and a molecular weight of 432.37 g/mol. Its IUPAC name is 6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID52943246
Molecular FormulaC23H24Cl2FN3
Molecular Weight432.37 g/mol
Exact Mass431.13
IUPAC Name6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1nc(Cc2ccc(F)cc2)nc(N2CCc3cc(Cl)ccc3C2C)c1C.Cl
InChIInChI=1S/C23H23ClFN3.ClH/c1-14-15(2)26-22(12-17-4-7-20(25)8-5-17)27-23(14)28-11-10-18-13-19(24)6-9-21(18)16(28)3;/h4-9,13,16H,10-12H2,1-3H3;1H
InChIKeyODFUHQOUUUDSLC-UHFFFAOYSA-N
XLogP6.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.37
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 52943246) is 6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1nc(Cc2ccc(F)cc2)nc(N2CCc3cc(Cl)ccc3C2C)c1C.Cl.
What is the InChIKey of 6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is ODFUHQOUUUDSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3.ClH/c1-14-15(2)26-22(12-17-4-7-20(25)8-5-17)27-23(14)28-11-10-18-13-19(24)6-9-21(18)16(28)3;/h4-9,13,16H,10-12H2,1-3H3;1H.
What are the key properties of 6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 432.37 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 52943246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).