N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide

C17H16N8O2 — CID 122190980

IUPACN-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILES[N-]=[N+]=Nc1ccnc(NCCCNC(=O)c2cc(-c3ccccc3)on2)n1
InChIInChI=1S/C17H16N8O2/c18-25-23-15-7-10-21-17(22-15)20-9-4-8-19-16(26)13-11-14(27-24-13)12-5-2-1-3-6-12/h1-3,5-7,10-11H,4,8-9H2,(H,19,26)(H,20,21,22)
InChIKeyVJKDRJDZLLDGPF-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.31
Rot. Bonds8

About N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide

N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 122190980) has the molecular formula C17H16N8O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID122190980
Molecular FormulaC17H16N8O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC NameN-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILES[N-]=[N+]=Nc1ccnc(NCCCNC(=O)c2cc(-c3ccccc3)on2)n1
InChIInChI=1S/C17H16N8O2/c18-25-23-15-7-10-21-17(22-15)20-9-4-8-19-16(26)13-11-14(27-24-13)12-5-2-1-3-6-12/h1-3,5-7,10-11H,4,8-9H2,(H,19,26)(H,20,21,22)
InChIKeyVJKDRJDZLLDGPF-UHFFFAOYSA-N
XLogP3.31
TPSA141.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 122190980) is N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide is [N-]=[N+]=Nc1ccnc(NCCCNC(=O)c2cc(-c3ccccc3)on2)n1.
What is the InChIKey of N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is VJKDRJDZLLDGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8O2/c18-25-23-15-7-10-21-17(22-15)20-9-4-8-19-16(26)13-11-14(27-24-13)12-5-2-1-3-6-12/h1-3,5-7,10-11H,4,8-9H2,(H,19,26)(H,20,21,22).
What are the key properties of N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 364.37 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-azidopyrimidin-2-yl)amino]propyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 122190980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).