3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide

C18H13N5O2 — CID 51113177

IUPAC3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide
SMILESO=C(NNc1ncccn1)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C18H13N5O2/c24-17(21-22-18-19-9-4-10-20-18)13-7-8-15-14(11-13)16(25-23-15)12-5-2-1-3-6-12/h1-11H,(H,21,24)(H,19,20,22)
InChIKeyVCTYBRVBLHHPAB-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.04
Rot. Bonds4

About 3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide

3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide (PubChem CID 51113177) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide.

Molecular Properties

Compound Name3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide
PubChem CID51113177
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide
SMILESO=C(NNc1ncccn1)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C18H13N5O2/c24-17(21-22-18-19-9-4-10-20-18)13-7-8-15-14(11-13)16(25-23-15)12-5-2-1-3-6-12/h1-11H,(H,21,24)(H,19,20,22)
InChIKeyVCTYBRVBLHHPAB-UHFFFAOYSA-N
XLogP3.04
TPSA92.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide?
The IUPAC name of 3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide (CID 51113177) is 3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide.
What is the SMILES notation for 3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide?
The canonical SMILES for 3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide is O=C(NNc1ncccn1)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of 3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide?
The InChIKey is VCTYBRVBLHHPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c24-17(21-22-18-19-9-4-10-20-18)13-7-8-15-14(11-13)16(25-23-15)12-5-2-1-3-6-12/h1-11H,(H,21,24)(H,19,20,22).
What are the key properties of 3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide?
3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide has a molecular weight of 331.34 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N'-pyrimidin-2-yl-2,1-benzoxazole-5-carbohydrazide is sourced from PubChem (CID 51113177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).