2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane

C14H19N3 — CID 143343706

IUPAC2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane
SMILESC=C(C#N)C1=CC=NC(=C)N1/C(C)=C\C.CC
InChIInChI=1S/C12H13N3.C2H6/c1-5-10(3)15-11(4)14-7-6-12(15)9(2)8-13;1-2/h5-7H,2,4H2,1,3H3;1-2H3/b10-5-;
InChIKeyCDONZXAIGOHTPX-WIMVAJRLSA-N
MW229.33 g/mol
LogP3.76
Rot. Bonds2

About 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane

2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane (PubChem CID 143343706) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane.

Molecular Properties

Compound Name2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane
PubChem CID143343706
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane
SMILESC=C(C#N)C1=CC=NC(=C)N1/C(C)=C\C.CC
InChIInChI=1S/C12H13N3.C2H6/c1-5-10(3)15-11(4)14-7-6-12(15)9(2)8-13;1-2/h5-7H,2,4H2,1,3H3;1-2H3/b10-5-;
InChIKeyCDONZXAIGOHTPX-WIMVAJRLSA-N
XLogP3.76
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane with MolForge

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

Launch Full Analysis

Related Compounds

2-[(E)-(6-but-1-en-2-yl-4-ethenyl-1-methylpyrimidin-2-ylidene)methyl]prop-2-enenitrile
CID 143346692
2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile
CID 143343707

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane?
The IUPAC name of 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane (CID 143343706) is 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane.
What is the SMILES notation for 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane?
The canonical SMILES for 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane is C=C(C#N)C1=CC=NC(=C)N1/C(C)=C\C.CC.
What is the InChIKey of 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane?
The InChIKey is CDONZXAIGOHTPX-WIMVAJRLSA-N. The full InChI is InChI=1S/C12H13N3.C2H6/c1-5-10(3)15-11(4)14-7-6-12(15)9(2)8-13;1-2/h5-7H,2,4H2,1,3H3;1-2H3/b10-5-;.
What are the key properties of 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane?
2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane has a molecular weight of 229.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-but-2-en-2-yl]-2-methylidenepyrimidin-4-yl]prop-2-enenitrile;ethane is sourced from PubChem (CID 143343706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).