N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine

C15H14Cl2N8O3 — CID 3789479

IUPACN-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN1CCN(c2cc(Nc3c(Cl)ncnc3Cl)c3nonc3c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H14Cl2N8O3/c1-23-2-4-24(5-3-23)9-6-8(20-12-14(16)18-7-19-15(12)17)10-11(22-28-21-10)13(9)25(26)27/h6-7,20H,2-5H2,1H3
InChIKeyWMEVKWXTZLXIOF-UHFFFAOYSA-N
MW425.24 g/mol
LogP2.72
Rot. Bonds4

About N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine

N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (PubChem CID 3789479) has the molecular formula C15H14Cl2N8O3 and a molecular weight of 425.24 g/mol. Its IUPAC name is N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.

Molecular Properties

Compound NameN-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
PubChem CID3789479
Molecular FormulaC15H14Cl2N8O3
Molecular Weight425.24 g/mol
Exact Mass424.06
IUPAC NameN-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
SMILESCN1CCN(c2cc(Nc3c(Cl)ncnc3Cl)c3nonc3c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H14Cl2N8O3/c1-23-2-4-24(5-3-23)9-6-8(20-12-14(16)18-7-19-15(12)17)10-11(22-28-21-10)13(9)25(26)27/h6-7,20H,2-5H2,1H3
InChIKeyWMEVKWXTZLXIOF-UHFFFAOYSA-N
XLogP2.72
TPSA126.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine 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 N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The IUPAC name of N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine (CID 3789479) is N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine.
What is the SMILES notation for N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The canonical SMILES for N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is CN1CCN(c2cc(Nc3c(Cl)ncnc3Cl)c3nonc3c2[N+](=O)[O-])CC1.
What is the InChIKey of N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
The InChIKey is WMEVKWXTZLXIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N8O3/c1-23-2-4-24(5-3-23)9-6-8(20-12-14(16)18-7-19-15(12)17)10-11(22-28-21-10)13(9)25(26)27/h6-7,20H,2-5H2,1H3.
What are the key properties of N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine?
N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine has a molecular weight of 425.24 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloropyrimidin-5-yl)-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine is sourced from PubChem (CID 3789479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).