2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide

C23H19N7O2 — CID 123210969

IUPAC2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide
SMILES[H]/N=C/C(C#N)/C(N)=N/C(C)c1nc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H19N7O2/c1-14(28-21(26)15(10-24)11-25)22-29-19-9-5-8-18(16-12-27-32-13-16)20(19)23(31)30(22)17-6-3-2-4-7-17/h2-10,12-15,24H,1H3,(H2,26,28)/b24-10+
InChIKeyKEGKOTHPIQQXLP-YSURURNPSA-N
MW425.45 g/mol
LogP3.25
Rot. Bonds6

About 2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide

2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide (PubChem CID 123210969) has the molecular formula C23H19N7O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide.

Molecular Properties

Compound Name2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide
PubChem CID123210969
Molecular FormulaC23H19N7O2
Molecular Weight425.45 g/mol
Exact Mass425.16
IUPAC Name2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide
SMILES[H]/N=C/C(C#N)/C(N)=N/C(C)c1nc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H19N7O2/c1-14(28-21(26)15(10-24)11-25)22-29-19-9-5-8-18(16-12-27-32-13-16)20(19)23(31)30(22)17-6-3-2-4-7-17/h2-10,12-15,24H,1H3,(H2,26,28)/b24-10+
InChIKeyKEGKOTHPIQQXLP-YSURURNPSA-N
XLogP3.25
TPSA146.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide?
The IUPAC name of 2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide (CID 123210969) is 2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide.
What is the SMILES notation for 2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide?
The canonical SMILES for 2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide is [H]/N=C/C(C#N)/C(N)=N/C(C)c1nc2cccc(-c3cnoc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide?
The InChIKey is KEGKOTHPIQQXLP-YSURURNPSA-N. The full InChI is InChI=1S/C23H19N7O2/c1-14(28-21(26)15(10-24)11-25)22-29-19-9-5-8-18(16-12-27-32-13-16)20(19)23(31)30(22)17-6-3-2-4-7-17/h2-10,12-15,24H,1H3,(H2,26,28)/b24-10+.
What are the key properties of 2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide?
2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide has a molecular weight of 425.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-imino-N'-[1-[5-(1,2-oxazol-4-yl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]propanimidamide is sourced from PubChem (CID 123210969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).