4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine

C10H12Cl2N2O — CID 46934604

IUPAC4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine
SMILESCCCCO/C=C/c1nc(Cl)ncc1Cl
InChIInChI=1S/C10H12Cl2N2O/c1-2-3-5-15-6-4-9-8(11)7-13-10(12)14-9/h4,6-7H,2-3,5H2,1H3/b6-4+
InChIKeyMCKAZCQKSORSST-GQCTYLIASA-N
MW247.12 g/mol
LogP3.57
Rot. Bonds5

About 4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine

4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine (PubChem CID 46934604) has the molecular formula C10H12Cl2N2O and a molecular weight of 247.12 g/mol. Its IUPAC name is 4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine.

Molecular Properties

Compound Name4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine
PubChem CID46934604
Molecular FormulaC10H12Cl2N2O
Molecular Weight247.12 g/mol
Exact Mass246.03
IUPAC Name4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine
SMILESCCCCO/C=C/c1nc(Cl)ncc1Cl
InChIInChI=1S/C10H12Cl2N2O/c1-2-3-5-15-6-4-9-8(11)7-13-10(12)14-9/h4,6-7H,2-3,5H2,1H3/b6-4+
InChIKeyMCKAZCQKSORSST-GQCTYLIASA-N
XLogP3.57
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2-chloroethenoxy]butane
CID 12540865
2,5-dichloro-4-ethenylpyrimidine
CID 118417789
2-chloro-5-[(E)-2-ethoxyethenyl]pyrimidin-4-amine
CID 11287109
2,5-dichloro-4-(4-propoxyphenoxy)pyrimidine
CID 79632151
2,5-dichloro-4-(2-ethoxyethoxy)pyrimidine;ethane
CID 153387391
2,5-dichloro-4-(4-propylphenoxy)pyrimidine
CID 79632471
5-butoxy-3-chloro-1,2,4-triazine
CID 114998193
2-butoxy-3,5-dichloropyridin-4-amine
CID 21388649
N-tert-butyl-2-chloro-5-(2-ethoxyethenyl)pyrimidin-4-amine
CID 123952920
2-butoxy-5-chloro-4-(chloromethyl)pyridine
CID 114921209
N-[3-[(E)-2-butoxyethenyl]-5-methyl-2-pyridinyl]acetamide
CID 10848171
2-chloro-5-methyl-4-propoxypyrimidine
CID 79076637

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine?
The IUPAC name of 4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine (CID 46934604) is 4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine.
What is the SMILES notation for 4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine?
The canonical SMILES for 4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine is CCCCO/C=C/c1nc(Cl)ncc1Cl.
What is the InChIKey of 4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine?
The InChIKey is MCKAZCQKSORSST-GQCTYLIASA-N. The full InChI is InChI=1S/C10H12Cl2N2O/c1-2-3-5-15-6-4-9-8(11)7-13-10(12)14-9/h4,6-7H,2-3,5H2,1H3/b6-4+.
What are the key properties of 4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine?
4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine has a molecular weight of 247.12 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-butoxyethenyl]-2,5-dichloropyrimidine is sourced from PubChem (CID 46934604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).