4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine

C8H8Cl2N2O — CID 130569651

IUPAC4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine
SMILESC/C=C/COc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C8H8Cl2N2O/c1-2-3-4-13-7-5-6(9)11-8(10)12-7/h2-3,5H,4H2,1H3/b3-2+
InChIKeySACBQUCCPXTDAD-NSCUHMNNSA-N
MW219.07 g/mol
LogP2.74
Rot. Bonds3

About 4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine

4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine (PubChem CID 130569651) has the molecular formula C8H8Cl2N2O and a molecular weight of 219.07 g/mol. Its IUPAC name is 4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine.

Molecular Properties

Compound Name4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine
PubChem CID130569651
Molecular FormulaC8H8Cl2N2O
Molecular Weight219.07 g/mol
Exact Mass218.00
IUPAC Name4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine
SMILESC/C=C/COc1cc(Cl)nc(Cl)n1
InChIInChI=1S/C8H8Cl2N2O/c1-2-3-4-13-7-5-6(9)11-8(10)12-7/h2-3,5H,4H2,1H3/b3-2+
InChIKeySACBQUCCPXTDAD-NSCUHMNNSA-N
XLogP2.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.07
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(E)-but-2-enoxy]-2-methylpyrimidin-4-amine
CID 80872967
4-chloro-2-methyl-6-prop-2-enoxypyrimidine
CID 62482106
(6-but-2-enoxy-3-chloro-2-pyridinyl)methanamine
CID 76938382
2-but-2-enoxy-4-chloro-6-ethoxy-1,3,5-triazine
CID 76950863
6-[(E)-but-2-enoxy]pyrimidin-4-amine
CID 80872499
2-[(E)-but-2-enoxy]-4-chloro-1,3-thiazole
CID 83152624
6-[(E)-but-2-enoxy]-2-phenylpyrimidin-4-amine
CID 112559904
4-[(E)-but-2-enoxy]-2-chloro-5-methylpyridine
CID 83270118
6-[(E)-but-2-enoxy]-N,2-diethylpyrimidin-4-amine
CID 80941264
(2-but-2-enoxyquinolin-4-yl)methanamine
CID 76938383
2,4,6-trichloropyrimidine
CID 158990073
5-[(E)-but-2-enoxy]pyrazin-2-amine
CID 80664071

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine?
The IUPAC name of 4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine (CID 130569651) is 4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine.
What is the SMILES notation for 4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine?
The canonical SMILES for 4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine is C/C=C/COc1cc(Cl)nc(Cl)n1.
What is the InChIKey of 4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine?
The InChIKey is SACBQUCCPXTDAD-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H8Cl2N2O/c1-2-3-4-13-7-5-6(9)11-8(10)12-7/h2-3,5H,4H2,1H3/b3-2+.
What are the key properties of 4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine?
4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine has a molecular weight of 219.07 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-enoxy]-2,6-dichloropyrimidine is sourced from PubChem (CID 130569651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).