2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol

C14H23N3O — CID 79051209

IUPAC2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(C)(C(O)c1cncnc1)N1CCCCCC1
InChIInChI=1S/C14H23N3O/c1-14(2,17-7-5-3-4-6-8-17)13(18)12-9-15-11-16-10-12/h9-11,13,18H,3-8H2,1-2H3
InChIKeyHQHAJXJXMVOCHV-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.16
Rot. Bonds3

About 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol

2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol (PubChem CID 79051209) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol
PubChem CID79051209
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol
SMILESCC(C)(C(O)c1cncnc1)N1CCCCCC1
InChIInChI=1S/C14H23N3O/c1-14(2,17-7-5-3-4-6-8-17)13(18)12-9-15-11-16-10-12/h9-11,13,18H,3-8H2,1-2H3
InChIKeyHQHAJXJXMVOCHV-UHFFFAOYSA-N
XLogP2.16
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-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 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol?
The IUPAC name of 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol (CID 79051209) is 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol.
What is the SMILES notation for 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol?
The canonical SMILES for 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol is CC(C)(C(O)c1cncnc1)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol?
The InChIKey is HQHAJXJXMVOCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2,17-7-5-3-4-6-8-17)13(18)12-9-15-11-16-10-12/h9-11,13,18H,3-8H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol?
2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol has a molecular weight of 249.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methyl-1-pyrimidin-5-ylpropan-1-ol is sourced from PubChem (CID 79051209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).