1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol

C24H28N4O2 — CID 86729260

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol
SMILESCN(C)c1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1
InChIInChI=1S/C24H28N4O2/c1-27(2)24-25-13-21(14-26-24)19-8-5-9-23(12-19)30-17-22(29)16-28-11-10-18-6-3-4-7-20(18)15-28/h3-9,12-14,22,29H,10-11,15-17H2,1-2H3
InChIKeyUXVJKYJPMWNGDM-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.01
Rot. Bonds7

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol (PubChem CID 86729260) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol
PubChem CID86729260
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol
SMILESCN(C)c1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1
InChIInChI=1S/C24H28N4O2/c1-27(2)24-25-13-21(14-26-24)19-8-5-9-23(12-19)30-17-22(29)16-28-11-10-18-6-3-4-7-20(18)15-28/h3-9,12-14,22,29H,10-11,15-17H2,1-2H3
InChIKeyUXVJKYJPMWNGDM-UHFFFAOYSA-N
XLogP3.01
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol (CID 86729260) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol is CN(C)c1ncc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cn1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol?
The InChIKey is UXVJKYJPMWNGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-27(2)24-25-13-21(14-26-24)19-8-5-9-23(12-19)30-17-22(29)16-28-11-10-18-6-3-4-7-20(18)15-28/h3-9,12-14,22,29H,10-11,15-17H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol has a molecular weight of 404.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[2-(dimethylamino)pyrimidin-5-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 86729260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).