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

C26H31ClFN3 — CID 52942669

IUPAC2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1ccc2c(c1)CCN(c1nc(C(C)(C)c3ccc(F)cc3)nc(C)c1C)C2C.Cl
InChIInChI=1S/C26H30FN3.ClH/c1-16-7-12-23-19(4)30(14-13-20(23)15-16)24-17(2)18(3)28-25(29-24)26(5,6)21-8-10-22(27)11-9-21;/h7-12,15,19H,13-14H2,1-6H3;1H
InChIKeyLUSCPOQLYXCEIA-UHFFFAOYSA-N
MW440.01 g/mol
LogP6.41
Rot. Bonds3

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

2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 52942669) has the molecular formula C26H31ClFN3 and a molecular weight of 440.01 g/mol. Its IUPAC name is 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID52942669
Molecular FormulaC26H31ClFN3
Molecular Weight440.01 g/mol
Exact Mass439.22
IUPAC Name2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1ccc2c(c1)CCN(c1nc(C(C)(C)c3ccc(F)cc3)nc(C)c1C)C2C.Cl
InChIInChI=1S/C26H30FN3.ClH/c1-16-7-12-23-19(4)30(14-13-20(23)15-16)24-17(2)18(3)28-25(29-24)26(5,6)21-8-10-22(27)11-9-21;/h7-12,15,19H,13-14H2,1-6H3;1H
InChIKeyLUSCPOQLYXCEIA-UHFFFAOYSA-N
XLogP6.41
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.01
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 52942669) is 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1ccc2c(c1)CCN(c1nc(C(C)(C)c3ccc(F)cc3)nc(C)c1C)C2C.Cl.
What is the InChIKey of 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is LUSCPOQLYXCEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3.ClH/c1-16-7-12-23-19(4)30(14-13-20(23)15-16)24-17(2)18(3)28-25(29-24)26(5,6)21-8-10-22(27)11-9-21;/h7-12,15,19H,13-14H2,1-6H3;1H.
What are the key properties of 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 440.01 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 52942669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).