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

C26H31ClFN3O — CID 52943779

IUPAC2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1ccc2c(c1)C(C)N(c1nc(C(C)(C)c3ccc(F)cc3)nc(C)c1C)CC2.Cl
InChIInChI=1S/C26H30FN3O.ClH/c1-16-17(2)28-25(26(4,5)20-8-10-21(27)11-9-20)29-24(16)30-14-13-19-7-12-22(31-6)15-23(19)18(30)3;/h7-12,15,18H,13-14H2,1-6H3;1H
InChIKeyOGKQEFWOLPTOLE-UHFFFAOYSA-N
MW456.01 g/mol
LogP6.11
Rot. Bonds4

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

2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 52943779) has the molecular formula C26H31ClFN3O and a molecular weight of 456.01 g/mol. Its IUPAC name is 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID52943779
Molecular FormulaC26H31ClFN3O
Molecular Weight456.01 g/mol
Exact Mass455.21
IUPAC Name2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCOc1ccc2c(c1)C(C)N(c1nc(C(C)(C)c3ccc(F)cc3)nc(C)c1C)CC2.Cl
InChIInChI=1S/C26H30FN3O.ClH/c1-16-17(2)28-25(26(4,5)20-8-10-21(27)11-9-20)29-24(16)30-14-13-19-7-12-22(31-6)15-23(19)18(30)3;/h7-12,15,18H,13-14H2,1-6H3;1H
InChIKeyOGKQEFWOLPTOLE-UHFFFAOYSA-N
XLogP6.11
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 52943779) is 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-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]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is COc1ccc2c(c1)C(C)N(c1nc(C(C)(C)c3ccc(F)cc3)nc(C)c1C)CC2.Cl.
What is the InChIKey of 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is OGKQEFWOLPTOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O.ClH/c1-16-17(2)28-25(26(4,5)20-8-10-21(27)11-9-20)29-24(16)30-14-13-19-7-12-22(31-6)15-23(19)18(30)3;/h7-12,15,18H,13-14H2,1-6H3;1H.
What are the key properties of 2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[2-[2-(4-fluorophenyl)propan-2-yl]-5,6-dimethylpyrimidin-4-yl]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 456.01 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 52943779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).