1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane

C16H20N4O4 — CID 151871992

IUPAC1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane
SMILESO=[N+]([O-])c1ccc(-c2ncc(OCCN3CCCCCC3)cn2)o1
InChIInChI=1S/C16H20N4O4/c21-20(22)15-6-5-14(24-15)16-17-11-13(12-18-16)23-10-9-19-7-3-1-2-4-8-19/h5-6,11-12H,1-4,7-10H2
InChIKeySMWPQXJOCORRRV-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.90
Rot. Bonds6

About 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane

1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane (PubChem CID 151871992) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane.

Molecular Properties

Compound Name1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane
PubChem CID151871992
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane
SMILESO=[N+]([O-])c1ccc(-c2ncc(OCCN3CCCCCC3)cn2)o1
InChIInChI=1S/C16H20N4O4/c21-20(22)15-6-5-14(24-15)16-17-11-13(12-18-16)23-10-9-19-7-3-1-2-4-8-19/h5-6,11-12H,1-4,7-10H2
InChIKeySMWPQXJOCORRRV-UHFFFAOYSA-N
XLogP2.90
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane with MolForge

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

Launch Full Analysis

Related Compounds

5-(2-chloroethoxy)-2-(5-nitrofuran-2-yl)pyrimidine
CID 91621180
N-[2-(diethylamino)ethyl]-N-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]acetamide
CID 154395454
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
3-nitro-5-(2-piperidin-1-ylethoxy)aniline
CID 80870989
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
5-(2-pyrrolidin-1-ylethoxy)pyridine-2-carboxylic acid
CID 79793888
2-nitro-N-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]aniline
CID 12052626
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane?
The IUPAC name of 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane (CID 151871992) is 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane.
What is the SMILES notation for 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane?
The canonical SMILES for 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane is O=[N+]([O-])c1ccc(-c2ncc(OCCN3CCCCCC3)cn2)o1.
What is the InChIKey of 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane?
The InChIKey is SMWPQXJOCORRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c21-20(22)15-6-5-14(24-15)16-17-11-13(12-18-16)23-10-9-19-7-3-1-2-4-8-19/h5-6,11-12H,1-4,7-10H2.
What are the key properties of 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane?
1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane has a molecular weight of 332.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(5-nitrofuran-2-yl)pyrimidin-5-yl]oxyethyl]azepane is sourced from PubChem (CID 151871992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).