1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol

C16H20N4O2 — CID 146241882

IUPAC1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol
SMILESOC1CNCCN(c2ncc(OCc3ccccc3)cn2)C1
InChIInChI=1S/C16H20N4O2/c21-14-8-17-6-7-20(11-14)16-18-9-15(10-19-16)22-12-13-4-2-1-3-5-13/h1-5,9-10,14,17,21H,6-8,11-12H2
InChIKeyAIZCUURSCGCADW-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.83
Rot. Bonds4

About 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol

1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol (PubChem CID 146241882) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol
PubChem CID146241882
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol
SMILESOC1CNCCN(c2ncc(OCc3ccccc3)cn2)C1
InChIInChI=1S/C16H20N4O2/c21-14-8-17-6-7-20(11-14)16-18-9-15(10-19-16)22-12-13-4-2-1-3-5-13/h1-5,9-10,14,17,21H,6-8,11-12H2
InChIKeyAIZCUURSCGCADW-UHFFFAOYSA-N
XLogP0.83
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol?
The IUPAC name of 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol (CID 146241882) is 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol.
What is the SMILES notation for 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol?
The canonical SMILES for 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol is OC1CNCCN(c2ncc(OCc3ccccc3)cn2)C1.
What is the InChIKey of 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol?
The InChIKey is AIZCUURSCGCADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-14-8-17-6-7-20(11-14)16-18-9-15(10-19-16)22-12-13-4-2-1-3-5-13/h1-5,9-10,14,17,21H,6-8,11-12H2.
What are the key properties of 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol?
1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol has a molecular weight of 300.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenylmethoxypyrimidin-2-yl)-1,4-diazepan-6-ol is sourced from PubChem (CID 146241882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).