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

C24H27ClFN3 — CID 46945657

IUPAC2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1ccc2c(c1)C(C)N(c1nc(Cc3ccc(F)cc3)nc(C)c1C)CC2.Cl
InChIInChI=1S/C24H26FN3.ClH/c1-15-5-8-20-11-12-28(18(4)22(20)13-15)24-16(2)17(3)26-23(27-24)14-19-6-9-21(25)10-7-19;/h5-10,13,18H,11-12,14H2,1-4H3;1H
InChIKeyKXNHBSASQCHBAU-UHFFFAOYSA-N
MW411.95 g/mol
LogP5.68
Rot. Bonds3

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

2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 46945657) has the molecular formula C24H27ClFN3 and a molecular weight of 411.95 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID46945657
Molecular FormulaC24H27ClFN3
Molecular Weight411.95 g/mol
Exact Mass411.19
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1ccc2c(c1)C(C)N(c1nc(Cc3ccc(F)cc3)nc(C)c1C)CC2.Cl
InChIInChI=1S/C24H26FN3.ClH/c1-15-5-8-20-11-12-28(18(4)22(20)13-15)24-16(2)17(3)26-23(27-24)14-19-6-9-21(25)10-7-19;/h5-10,13,18H,11-12,14H2,1-4H3;1H
InChIKeyKXNHBSASQCHBAU-UHFFFAOYSA-N
XLogP5.68
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 46945657) is 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1ccc2c(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]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is KXNHBSASQCHBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3.ClH/c1-15-5-8-20-11-12-28(18(4)22(20)13-15)24-16(2)17(3)26-23(27-24)14-19-6-9-21(25)10-7-19;/h5-10,13,18H,11-12,14H2,1-4H3;1H.
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 411.95 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,7-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 46945657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).