(1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide

C13H10N6O — CID 167211260

IUPAC(1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(-c2ncccn2)cc1)C(N)=O
InChIInChI=1S/C13H10N6O/c14-8-11(12(15)20)19-18-10-4-2-9(3-5-10)13-16-6-1-7-17-13/h1-7,18H,(H2,15,20)/b19-11+
InChIKeyGKQRHRPXUSPDKC-YBFXNURJSA-N
MW266.26 g/mol
LogP0.92
Rot. Bonds4

About (1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide

(1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide (PubChem CID 167211260) has the molecular formula C13H10N6O and a molecular weight of 266.26 g/mol. Its IUPAC name is (1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide
PubChem CID167211260
Molecular FormulaC13H10N6O
Molecular Weight266.26 g/mol
Exact Mass266.09
IUPAC Name(1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide
SMILESN#C/C(=N\Nc1ccc(-c2ncccn2)cc1)C(N)=O
InChIInChI=1S/C13H10N6O/c14-8-11(12(15)20)19-18-10-4-2-9(3-5-10)13-16-6-1-7-17-13/h1-7,18H,(H2,15,20)/b19-11+
InChIKeyGKQRHRPXUSPDKC-YBFXNURJSA-N
XLogP0.92
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide?
The IUPAC name of (1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide (CID 167211260) is (1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide?
The canonical SMILES for (1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide is N#C/C(=N\Nc1ccc(-c2ncccn2)cc1)C(N)=O.
What is the InChIKey of (1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide?
The InChIKey is GKQRHRPXUSPDKC-YBFXNURJSA-N. The full InChI is InChI=1S/C13H10N6O/c14-8-11(12(15)20)19-18-10-4-2-9(3-5-10)13-16-6-1-7-17-13/h1-7,18H,(H2,15,20)/b19-11+.
What are the key properties of (1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide?
(1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide has a molecular weight of 266.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-amino-2-oxo-N-(4-pyrimidin-2-ylanilino)ethanimidoyl cyanide is sourced from PubChem (CID 167211260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).