3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol

C20H19N3O2 — CID 166331479

IUPAC3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESOC1CN(c2cc(Oc3ccccc3)ncn2)CCc2ccccc21
InChIInChI=1S/C20H19N3O2/c24-18-13-23(11-10-15-6-4-5-9-17(15)18)19-12-20(22-14-21-19)25-16-7-2-1-3-8-16/h1-9,12,14,18,24H,10-11,13H2
InChIKeyCMDNYJLISQYKBD-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.37
Rot. Bonds3

About 3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol

3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol (PubChem CID 166331479) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol.

Molecular Properties

Compound Name3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
PubChem CID166331479
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESOC1CN(c2cc(Oc3ccccc3)ncn2)CCc2ccccc21
InChIInChI=1S/C20H19N3O2/c24-18-13-23(11-10-15-6-4-5-9-17(15)18)19-12-20(22-14-21-19)25-16-7-2-1-3-8-16/h1-9,12,14,18,24H,10-11,13H2
InChIKeyCMDNYJLISQYKBD-UHFFFAOYSA-N
XLogP3.37
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-2-[[6-(4-ethoxy-3-fluorophenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918516
2-[[6-(4-Ethoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 57918567
(1R)-1-phenyl-2-[[6-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
CID 57918611
2-[[2-[3-(3-Morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 24822519
1-[6-[2-(4-Fluorophenyl)ethoxy]pyrimidin-4-yl]azepane
CID 166628525
4-[6-[2-(4-Fluorophenyl)ethoxy]pyrimidin-4-yl]-1,4-oxazepane
CID 166633800
(2S)-2-phenyl-4-[6-(3-phenylcyclobutyl)oxypyrimidin-4-yl]morpholine
CID 166634181
4-[2-Phenyl-6-(4-propylphenoxy)-4-pyrimidinyl]morpholine
CID 1378886
3-[(6-Methoxypyrimidin-4-YL)(methyl)amino]-1-phenylpropan-1-OL
CID 50969721
4-[6-(4-Butylphenoxy)-2-phenyl-4-pyrimidinyl]morpholine
CID 2218328
4-[6-(2-Methylphenoxy)pyrimidin-4-yl]morpholine
CID 24716886
1-({4-[4-(2-Pyrimidinyloxy)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-4-piperidinol
CID 42364707

Frequently Asked Questions

What is the IUPAC name of 3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The IUPAC name of 3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol (CID 166331479) is 3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol.
What is the SMILES notation for 3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The canonical SMILES for 3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol is OC1CN(c2cc(Oc3ccccc3)ncn2)CCc2ccccc21.
What is the InChIKey of 3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The InChIKey is CMDNYJLISQYKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-18-13-23(11-10-15-6-4-5-9-17(15)18)19-12-20(22-14-21-19)25-16-7-2-1-3-8-16/h1-9,12,14,18,24H,10-11,13H2.
What are the key properties of 3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol has a molecular weight of 333.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenoxypyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol is sourced from PubChem (CID 166331479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).