2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile

C15H12N6 — CID 168607720

IUPAC2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C15H12N6/c16-8-12(9-17)14(10-18)21-13-4-2-11(3-5-13)15-19-6-1-7-20-15/h2-5,21H,1,6-7H2,(H,19,20)
InChIKeyGVZUFNPMZXUYMJ-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.66
Rot. Bonds3

About 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile

2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168607720) has the molecular formula C15H12N6 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile
PubChem CID168607720
Molecular FormulaC15H12N6
Molecular Weight276.30 g/mol
Exact Mass276.11
IUPAC Name2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1ccc(C2=NCCCN2)cc1
InChIInChI=1S/C15H12N6/c16-8-12(9-17)14(10-18)21-13-4-2-11(3-5-13)15-19-6-1-7-20-15/h2-5,21H,1,6-7H2,(H,19,20)
InChIKeyGVZUFNPMZXUYMJ-UHFFFAOYSA-N
XLogP1.66
TPSA107.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile (CID 168607720) is 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1ccc(C2=NCCCN2)cc1.
What is the InChIKey of 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is GVZUFNPMZXUYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6/c16-8-12(9-17)14(10-18)21-13-4-2-11(3-5-13)15-19-6-1-7-20-15/h2-5,21H,1,6-7H2,(H,19,20).
What are the key properties of 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile?
2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 276.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)anilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168607720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).