2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

C24H27ClFN3O — CID 46945653

IUPAC2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1ccc2c(c1)C(C)N(c1nc(Cc3ccc(F)cc3)nc(C)c1C)CC2.Cl
InChIInChI=1S/C24H26FN3O.ClH/c1-15-16(2)26-23(13-18-5-8-20(25)9-6-18)27-24(15)28-12-11-19-7-10-21(29-4)14-22(19)17(28)3;/h5-10,14,17H,11-13H2,1-4H3;1H
InChIKeyUVEJTKSADQXCHF-UHFFFAOYSA-N
MW427.95 g/mol
LogP5.38
Rot. Bonds4

About 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 46945653) has the molecular formula C24H27ClFN3O and a molecular weight of 427.95 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID46945653
Molecular FormulaC24H27ClFN3O
Molecular Weight427.95 g/mol
Exact Mass427.18
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1ccc2c(c1)C(C)N(c1nc(Cc3ccc(F)cc3)nc(C)c1C)CC2.Cl
InChIInChI=1S/C24H26FN3O.ClH/c1-15-16(2)26-23(13-18-5-8-20(25)9-6-18)27-24(15)28-12-11-19-7-10-21(29-4)14-22(19)17(28)3;/h5-10,14,17H,11-13H2,1-4H3;1H
InChIKeyUVEJTKSADQXCHF-UHFFFAOYSA-N
XLogP5.38
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.95
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 46945653) is 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is COc1ccc2c(c1)C(C)N(c1nc(Cc3ccc(F)cc3)nc(C)c1C)CC2.Cl.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is UVEJTKSADQXCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O.ClH/c1-15-16(2)26-23(13-18-5-8-20(25)9-6-18)27-24(15)28-12-11-19-7-10-21(29-4)14-22(19)17(28)3;/h5-10,14,17H,11-13H2,1-4H3;1H.
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 427.95 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 46945653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).