N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane

C11H17N3O — CID 178010523

IUPACN-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane
SMILESC/C=C/CNC(=O)c1ncccn1.CC
InChIInChI=1S/C9H11N3O.C2H6/c1-2-3-5-12-9(13)8-10-6-4-7-11-8;1-2/h2-4,6-7H,5H2,1H3,(H,12,13);1-2H3/b3-2+;
InChIKeyCSGWCGUIIFEQHM-SQQVDAMQSA-N
MW207.28 g/mol
LogP1.81
Rot. Bonds3

About N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane

N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane (PubChem CID 178010523) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane.

Molecular Properties

Compound NameN-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane
PubChem CID178010523
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC NameN-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane
SMILESC/C=C/CNC(=O)c1ncccn1.CC
InChIInChI=1S/C9H11N3O.C2H6/c1-2-3-5-12-9(13)8-10-6-4-7-11-8;1-2/h2-4,6-7H,5H2,1H3,(H,12,13);1-2H3/b3-2+;
InChIKeyCSGWCGUIIFEQHM-SQQVDAMQSA-N
XLogP1.81
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane?
The IUPAC name of N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane (CID 178010523) is N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane.
What is the SMILES notation for N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane?
The canonical SMILES for N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane is C/C=C/CNC(=O)c1ncccn1.CC.
What is the InChIKey of N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane?
The InChIKey is CSGWCGUIIFEQHM-SQQVDAMQSA-N. The full InChI is InChI=1S/C9H11N3O.C2H6/c1-2-3-5-12-9(13)8-10-6-4-7-11-8;1-2/h2-4,6-7H,5H2,1H3,(H,12,13);1-2H3/b3-2+;.
What are the key properties of N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane?
N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane has a molecular weight of 207.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-but-2-enyl]pyrimidine-2-carboxamide;ethane is sourced from PubChem (CID 178010523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).