1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane

C20H20N4O3 — CID 23479857

IUPAC1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
SMILESO=[N+]([O-])c1c(Oc2cccc3ccccc23)ncnc1N1CCCCCC1
InChIInChI=1S/C20H20N4O3/c25-24(26)18-19(23-12-5-1-2-6-13-23)21-14-22-20(18)27-17-11-7-9-15-8-3-4-10-16(15)17/h3-4,7-11,14H,1-2,5-6,12-13H2
InChIKeyILTLTDZWLOTGSH-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.71
Rot. Bonds4

About 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane

1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane (PubChem CID 23479857) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane.

Molecular Properties

Compound Name1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
PubChem CID23479857
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
SMILESO=[N+]([O-])c1c(Oc2cccc3ccccc23)ncnc1N1CCCCCC1
InChIInChI=1S/C20H20N4O3/c25-24(26)18-19(23-12-5-1-2-6-13-23)21-14-22-20(18)27-17-11-7-9-15-8-3-4-10-16(15)17/h3-4,7-11,14H,1-2,5-6,12-13H2
InChIKeyILTLTDZWLOTGSH-UHFFFAOYSA-N
XLogP4.71
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)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

4-naphthalen-1-yloxy-6-piperidin-1-ylpyrimidin-5-amine
CID 22541377
4-(4-methoxyphenoxy)-5-nitro-6-pyrrolidin-1-ylpyrimidine
CID 23489310
4-(3,5-dimethylpyrazol-1-yl)-6-naphthalen-1-yloxy-5-nitropyrimidine
CID 23480045
N,N-dimethyl-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479852
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881
4-(4-methylpiperazin-1-yl)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482158
1-(5-amino-6-naphthalen-1-yloxypyrimidin-4-yl)piperidine-4-carboxylic acid
CID 22541547
8-[6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23494068
8-[6-(4-benzhydrylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxy-2-methylquinoline
CID 23491526
8-[6-[4-(3-chlorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]oxyquinoline
CID 23490992
2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531642
N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479337

Frequently Asked Questions

What is the IUPAC name of 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane?
The IUPAC name of 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane (CID 23479857) is 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane.
What is the SMILES notation for 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane?
The canonical SMILES for 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane is O=[N+]([O-])c1c(Oc2cccc3ccccc23)ncnc1N1CCCCCC1.
What is the InChIKey of 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane?
The InChIKey is ILTLTDZWLOTGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-24(26)18-19(23-12-5-1-2-6-13-23)21-14-22-20(18)27-17-11-7-9-15-8-3-4-10-16(15)17/h3-4,7-11,14H,1-2,5-6,12-13H2.
What are the key properties of 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane?
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane has a molecular weight of 364.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane is sourced from PubChem (CID 23479857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).