5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine

C20H21ClN2O — CID 142395285

IUPAC5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine
SMILESC=C/C=C(\C=C)COc1nc(C)nc(C)c1Cc1ccccc1Cl
InChIInChI=1S/C20H21ClN2O/c1-5-9-16(6-2)13-24-20-18(14(3)22-15(4)23-20)12-17-10-7-8-11-19(17)21/h5-11H,1-2,12-13H2,3-4H3/b16-9+
InChIKeyRWPLXRKINTUSJG-CXUHLZMHSA-N
MW340.85 g/mol
LogP5.01
Rot. Bonds7

About 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine

5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine (PubChem CID 142395285) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine
PubChem CID142395285
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC Name5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine
SMILESC=C/C=C(\C=C)COc1nc(C)nc(C)c1Cc1ccccc1Cl
InChIInChI=1S/C20H21ClN2O/c1-5-9-16(6-2)13-24-20-18(14(3)22-15(4)23-20)12-17-10-7-8-11-19(17)21/h5-11H,1-2,12-13H2,3-4H3/b16-9+
InChIKeyRWPLXRKINTUSJG-CXUHLZMHSA-N
XLogP5.01
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine (CID 142395285) is 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine is C=C/C=C(\C=C)COc1nc(C)nc(C)c1Cc1ccccc1Cl.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine?
The InChIKey is RWPLXRKINTUSJG-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-5-9-16(6-2)13-24-20-18(14(3)22-15(4)23-20)12-17-10-7-8-11-19(17)21/h5-11H,1-2,12-13H2,3-4H3/b16-9+.
What are the key properties of 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine?
5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine has a molecular weight of 340.85 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine is sourced from PubChem (CID 142395285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).