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

C21H23ClN2O3 — CID 142395284

IUPAC5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid
SMILESC=C/C=C(\C=C)COc1nc(C)nc(C)c1Cc1ccccc1Cl.O=CO
InChIInChI=1S/C20H21ClN2O.CH2O2/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;2-1-3/h5-11H,1-2,12-13H2,3-4H3;1H,(H,2,3)/b16-9+;
InChIKeyYIJNHKCXZBKDDI-QOVZSLTQSA-N
MW386.88 g/mol
LogP4.72
Rot. Bonds7

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

5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid (PubChem CID 142395284) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid
PubChem CID142395284
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid
SMILESC=C/C=C(\C=C)COc1nc(C)nc(C)c1Cc1ccccc1Cl.O=CO
InChIInChI=1S/C20H21ClN2O.CH2O2/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;2-1-3/h5-11H,1-2,12-13H2,3-4H3;1H,(H,2,3)/b16-9+;
InChIKeyYIJNHKCXZBKDDI-QOVZSLTQSA-N
XLogP4.72
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine
CID 142395285
5-[(2-chlorophenyl)methyl]-4-methyl-6-(pyridin-3-ylmethoxy)pyrimidine-2-carbaldehyde
CID 146239647
magnesium;bis(5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylate);dihydrate
CID 161056174
5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;2-methylpropan-2-amine
CID 158447088
5-[(2-chlorophenyl)methyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 135475132
4,5-bis[(2-chlorophenyl)methyl]-6-methylpyrimidine-2-carboxylic acid
CID 142395274
5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidine-2-carboxylic acid;[5-[(2-chlorophenyl)methyl]-4-methoxy-6-methylpyrimidin-2-yl]methanol
CID 157073818
4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 46131267
4-[(2-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
CID 121012476
2-[(2E)-2-ethenylpenta-2,4-dienoxy]-5-methylpyridine
CID 144739359
[3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid
CID 143867943
5-[(2-chlorophenyl)methyl]-4-methyl-6-(methylamino)pyrimidine-2-carboxylic acid
CID 142395221

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid (CID 142395284) is 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid is C=C/C=C(\C=C)COc1nc(C)nc(C)c1Cc1ccccc1Cl.O=CO.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid?
The InChIKey is YIJNHKCXZBKDDI-QOVZSLTQSA-N. The full InChI is InChI=1S/C20H21ClN2O.CH2O2/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;2-1-3/h5-11H,1-2,12-13H2,3-4H3;1H,(H,2,3)/b16-9+;.
What are the key properties of 5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid?
5-[(2-chlorophenyl)methyl]-4-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,6-dimethylpyrimidine;formic acid has a molecular weight of 386.88 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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;formic acid is sourced from PubChem (CID 142395284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).