1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine

C17H14N6O2 — CID 10131741

IUPAC1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine
SMILESCOc1cc(/N=C(\NC#N)Nc2cccnc2)ccc1-c1cnco1
InChIInChI=1S/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23)
InChIKeyXBUMIYPTGRFOGA-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.92
Rot. Bonds4

About 1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine

1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine (PubChem CID 10131741) has the molecular formula C17H14N6O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine
PubChem CID10131741
Molecular FormulaC17H14N6O2
Molecular Weight334.34 g/mol
Exact Mass334.12
IUPAC Name1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine
SMILESCOc1cc(/N=C(\NC#N)Nc2cccnc2)ccc1-c1cnco1
InChIInChI=1S/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23)
InChIKeyXBUMIYPTGRFOGA-UHFFFAOYSA-N
XLogP2.92
TPSA108.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine (CID 10131741) is 1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine is COc1cc(/N=C(\NC#N)Nc2cccnc2)ccc1-c1cnco1.
What is the InChIKey of 1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine?
The InChIKey is XBUMIYPTGRFOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2/c1-24-15-7-12(4-5-14(15)16-9-20-11-25-16)22-17(21-10-18)23-13-3-2-6-19-8-13/h2-9,11H,1H3,(H2,21,22,23).
What are the key properties of 1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine?
1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine has a molecular weight of 334.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylguanidine is sourced from PubChem (CID 10131741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).