[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol

C24H26FN3O — CID 52942738

IUPAC[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol
SMILESCc1ccc2c(c1)CCN(c1nc(C(O)c3ccc(F)cc3)nc(C)c1C)C2C
InChIInChI=1S/C24H26FN3O/c1-14-5-10-21-17(4)28(12-11-19(21)13-14)24-15(2)16(3)26-23(27-24)22(29)18-6-8-20(25)9-7-18/h5-10,13,17,22,29H,11-12H2,1-4H3
InChIKeyJEPFATACLXSXBM-UHFFFAOYSA-N
MW391.49 g/mol
LogP4.75
Rot. Bonds3

About [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol

[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol (PubChem CID 52942738) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol.

Molecular Properties

Compound Name[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol
PubChem CID52942738
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol
SMILESCc1ccc2c(c1)CCN(c1nc(C(O)c3ccc(F)cc3)nc(C)c1C)C2C
InChIInChI=1S/C24H26FN3O/c1-14-5-10-21-17(4)28(12-11-19(21)13-14)24-15(2)16(3)26-23(27-24)22(29)18-6-8-20(25)9-7-18/h5-10,13,17,22,29H,11-12H2,1-4H3
InChIKeyJEPFATACLXSXBM-UHFFFAOYSA-N
XLogP4.75
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol?
The IUPAC name of [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol (CID 52942738) is [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol.
What is the SMILES notation for [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol?
The canonical SMILES for [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol is Cc1ccc2c(c1)CCN(c1nc(C(O)c3ccc(F)cc3)nc(C)c1C)C2C.
What is the InChIKey of [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol?
The InChIKey is JEPFATACLXSXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-14-5-10-21-17(4)28(12-11-19(21)13-14)24-15(2)16(3)26-23(27-24)22(29)18-6-8-20(25)9-7-18/h5-10,13,17,22,29H,11-12H2,1-4H3.
What are the key properties of [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol?
[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol has a molecular weight of 391.49 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol is sourced from PubChem (CID 52942738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).