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

C24H27ClFN3O — CID 52942737

IUPAC[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol;hydrochloride
SMILESCc1ccc2c(c1)CCN(c1nc(C(O)c3ccc(F)cc3)nc(C)c1C)C2C.Cl
InChIInChI=1S/C24H26FN3O.ClH/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;1H
InChIKeyDWFZIQYVRPUZHT-UHFFFAOYSA-N
MW427.95 g/mol
LogP5.17
Rot. Bonds3

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

[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol;hydrochloride (PubChem CID 52942737) has the molecular formula C24H27ClFN3O and a molecular weight of 427.95 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;hydrochloride.

Molecular Properties

Compound Name[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol;hydrochloride
PubChem CID52942737
Molecular FormulaC24H27ClFN3O
Molecular Weight427.95 g/mol
Exact Mass427.18
IUPAC Name[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol;hydrochloride
SMILESCc1ccc2c(c1)CCN(c1nc(C(O)c3ccc(F)cc3)nc(C)c1C)C2C.Cl
InChIInChI=1S/C24H26FN3O.ClH/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;1H
InChIKeyDWFZIQYVRPUZHT-UHFFFAOYSA-N
XLogP5.17
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.95
LogP ≤ 55.17
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;hydrochloride?
The IUPAC name of [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol;hydrochloride (CID 52942737) is [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol;hydrochloride.
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;hydrochloride?
The canonical SMILES for [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol;hydrochloride is Cc1ccc2c(c1)CCN(c1nc(C(O)c3ccc(F)cc3)nc(C)c1C)C2C.Cl.
What is the InChIKey of [4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol;hydrochloride?
The InChIKey is DWFZIQYVRPUZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O.ClH/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;1H.
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;hydrochloride?
[4-(1,6-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-5,6-dimethylpyrimidin-2-yl]-(4-fluorophenyl)methanol;hydrochloride has a molecular weight of 427.95 g/mol, XLogP of 5.17, 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;hydrochloride is sourced from PubChem (CID 52942737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).