(E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile

C9H9N3 — CID 12749078

IUPAC(E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile
SMILESCc1cc(C)nc(/C=C/C#N)n1
InChIInChI=1S/C9H9N3/c1-7-6-8(2)12-9(11-7)4-3-5-10/h3-4,6H,1-2H3/b4-3+
InChIKeyFTKNEUKKXMEEHY-ONEGZZNKSA-N
MW159.19 g/mol
LogP1.63
Rot. Bonds1

About (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile

(E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile (PubChem CID 12749078) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile
PubChem CID12749078
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name(E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile
SMILESCc1cc(C)nc(/C=C/C#N)n1
InChIInChI=1S/C9H9N3/c1-7-6-8(2)12-9(11-7)4-3-5-10/h3-4,6H,1-2H3/b4-3+
InChIKeyFTKNEUKKXMEEHY-ONEGZZNKSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile (CID 12749078) is (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile is Cc1cc(C)nc(/C=C/C#N)n1.
What is the InChIKey of (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile?
The InChIKey is FTKNEUKKXMEEHY-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H9N3/c1-7-6-8(2)12-9(11-7)4-3-5-10/h3-4,6H,1-2H3/b4-3+.
What are the key properties of (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile?
(E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 159.19 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,6-dimethylpyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 12749078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).