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

C24H26ClF2N3 — CID 52942775

IUPAC2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1ccc2c(c1)CCN(c1nc(C(F)c3ccc(F)cc3)nc(C)c1C)C2C.Cl
InChIInChI=1S/C24H25F2N3.ClH/c1-14-5-10-21-17(4)29(12-11-19(21)13-14)24-15(2)16(3)27-23(28-24)22(26)18-6-8-20(25)9-7-18;/h5-10,13,17,22H,11-12H2,1-4H3;1H
InChIKeyARYYVHMAMILDOE-UHFFFAOYSA-N
MW429.94 g/mol
LogP6.15
Rot. Bonds3

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

2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 52942775) has the molecular formula C24H26ClF2N3 and a molecular weight of 429.94 g/mol. Its IUPAC name is 2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID52942775
Molecular FormulaC24H26ClF2N3
Molecular Weight429.94 g/mol
Exact Mass429.18
IUPAC Name2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCc1ccc2c(c1)CCN(c1nc(C(F)c3ccc(F)cc3)nc(C)c1C)C2C.Cl
InChIInChI=1S/C24H25F2N3.ClH/c1-14-5-10-21-17(4)29(12-11-19(21)13-14)24-15(2)16(3)27-23(28-24)22(26)18-6-8-20(25)9-7-18;/h5-10,13,17,22H,11-12H2,1-4H3;1H
InChIKeyARYYVHMAMILDOE-UHFFFAOYSA-N
XLogP6.15
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.94
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 52942775) is 2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride is Cc1ccc2c(c1)CCN(c1nc(C(F)c3ccc(F)cc3)nc(C)c1C)C2C.Cl.
What is the InChIKey of 2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is ARYYVHMAMILDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3.ClH/c1-14-5-10-21-17(4)29(12-11-19(21)13-14)24-15(2)16(3)27-23(28-24)22(26)18-6-8-20(25)9-7-18;/h5-10,13,17,22H,11-12H2,1-4H3;1H.
What are the key properties of 2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 429.94 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[fluoro-(4-fluorophenyl)methyl]-5,6-dimethylpyrimidin-4-yl]-1,6-dimethyl-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 52942775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).